3-[(3-ethoxyphenyl)methyl]-9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 336745
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(OCC)ccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCOc1cccc(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)N1CCc2c(C1)cccc2)OC
• InChI: InChI=1S/C29H33N3O4/c1-3-36-24-10-6-7-21(17-24)19-30-13-12-25-28(26(35-2)18-27(33)32(25)16-15-30)29(34)31-14-11-22-8-4-5-9-23(22)20-31/h4-10,17-18H,3,11-16,19-20H2,1-2H3
• InChIKey: UHUBYVFMNXLQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-ethoxyphenyl)methyl]-9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(3-ethoxyphenyl)methyl]-9-methoxy-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-3-(3-ethoxybenzyl)-9-methoxy-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7325949
• LogD (pH = 7.4): 2.2430682
• Log P: 2.4701307
• Molar Refractivity: 142.9329 cm^3
• Polarizability: 53.86379 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.94
• LOG S: -4.1
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3