6-(cyclopropylmethoxy)-4-[2-(2,5-dimethoxyphenyl)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 337842
• Molecular Formular: C25H31N3O5
• Molecular Mass: 453.53074
• Monoisotopic Mass: 453.22637111
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)CC(=O)N(CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CC(OCC2CC2)CN(C(=O)C1)Cc1cccnc1)OC
• InChI: InChI=1S/C25H31N3O5/c1-31-21-7-8-23(32-2)20(10-21)11-24(29)28-15-22(33-17-18-5-6-18)14-27(25(30)16-28)13-19-4-3-9-26-12-19/h3-4,7-10,12,18,22H,5-6,11,13-17H2,1-2H3
• InChIKey: QBOGUUGHTBBMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylmethoxy)-4-[2-(2,5-dimethoxyphenyl)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(cyclopropylmethoxy)-4-[2-(2,5-dimethoxyphenyl)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 6-(cyclopropylmethoxy)-4-[(2,5-dimethoxyphenyl)acetyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.400372
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1108263
• LogD (pH = 7.4): 1.1820889
• Log P: 1.1830986
• Molar Refractivity: 122.7502 cm^3
• Polarizability: 47.82685 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.77
• LOG S: -2.54
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 7