3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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: 376284
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc2c(OCC2)cc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C29H31N3O4/c1-35-26-17-27(33)32-14-13-30(18-20-6-7-25-22(16-20)10-15-36-25)11-9-24(32)28(26)29(34)31-12-8-21-4-2-3-5-23(21)19-31/h2-7,16-17H,8-15,18-19H2,1H3
• InChIKey: BIPKUTVLOSGRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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: 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-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): 0.3612207
• LogD (pH = 7.4): 1.9022888
• Log P: 2.153211
• 摩尔折射率: 141.4939 cm^3
• 极化性: 53.056522 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.96
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3