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

• ChemBase编号: 349543
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(c2ccccc2)cc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H31N3O3/c1-34-25-19-26(32)31-18-17-29(16-13-24(31)27(25)28(33)30-14-5-6-15-30)20-21-9-11-23(12-10-21)22-7-3-2-4-8-22/h2-4,7-12,19H,5-6,13-18,20H2,1H3
• InChIKey: NHJPVRBFPNTNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(4-phenylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-3-[(4-phenylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(4-biphenylylmethyl)-9-methoxy-10-(1-pyrrolidinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41800714
• LogD (pH = 7.4): 2.1110566
• Log P: 2.5596552
• 摩尔折射率: 136.4761 cm^3
• 极化性: 52.72301 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.29
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4