3-[(3,4-difluorophenyl)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: 395769
• 分子式: C27H27F2N3O3
• 平均质量: 479.5183864
• 单一同位素质量: 479.20204818
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(c(cc1)F)F)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C27H27F2N3O3/c1-35-24-15-25(33)32-13-12-30(16-18-6-7-21(28)22(29)14-18)10-9-23(32)26(24)27(34)31-11-8-19-4-2-3-5-20(19)17-31/h2-7,14-15H,8-13,16-17H2,1H3
• InChIKey: IITGIMJIGKSTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-difluorophenyl)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: 3-[(3,4-difluorophenyl)methyl]-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-(3,4-difluorobenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6383501
• LogD (pH = 7.4): 2.5182302
• Log P: 2.556398
• 摩尔折射率: 132.1539 cm^3
• 极化性: 48.852196 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.36
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3