9-methoxy-3-(naphthalen-2-ylmethyl)-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 393404
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc2c(cc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H29N3O3/c1-32-23-17-24(30)29-15-14-27(18-19-8-9-20-6-2-3-7-21(20)16-19)13-10-22(29)25(23)26(31)28-11-4-5-12-28/h2-3,6-9,16-17H,4-5,10-15,18H2,1H3
• InChIKey: IHKRTXBLDIPWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-(naphthalen-2-ylmethyl)-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 9-methoxy-3-(naphthalen-2-ylmethyl)-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 9-methoxy-3-(2-naphthylmethyl)-10-(1-pyrrolidinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.32354388
• LogD (pH = 7.4): 1.394257
• Log P: 1.9019066
• Molar Refractivity: 127.7901 cm^3
• Polarizability: 49.27129 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -3.48
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 3