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编号: 336745
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7325949
• LogD (pH = 7.4): 2.2430682
• Log P: 2.4701307
• 摩尔折射率: 142.9329 cm^3
• 极化性: 53.86379 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.1
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3