3-[(4-fluoro-3-methoxyphenyl)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: 432078
• 分子式: C28H30FN3O4
• 平均质量: 491.5539032
• 单一同位素质量: 491.22203468
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(c(cc1)F)OC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C28H30FN3O4/c1-35-24-15-19(7-8-22(24)29)17-30-11-10-23-27(25(36-2)16-26(33)32(23)14-13-30)28(34)31-12-9-20-5-3-4-6-21(20)18-31/h3-8,15-16H,9-14,17-18H2,1-2H3
• InChIKey: QNFCVGCNPICUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluoro-3-methoxyphenyl)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-[(4-fluoro-3-methoxyphenyl)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-(4-fluoro-3-methoxybenzyl)-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): 1.0455413
• LogD (pH = 7.4): 2.1794841
• Log P: 2.2560246
• 摩尔折射率: 138.4007 cm^3
• 极化性: 51.691486 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.91
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3