7-chloro-4-[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 443387
• 分子式: C27H29ClN4O2
• 平均质量: 476.99776
• 单一同位素质量: 476.19790387
• SMILES: c1(c2c(n(n1)C)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H29ClN4O2/c1-30-24-8-7-22(31-12-13-34-25-9-6-21(28)14-20(25)17-31)15-23(24)26(29-30)27(33)32-11-10-18-4-2-3-5-19(18)16-32/h2-6,9,14,22H,7-8,10-13,15-17H2,1H3
• InChIKey: CCXVMXVGDYWPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7374983
• LogD (pH = 7.4): 4.1948094
• Log P: 4.3870077
• 摩尔折射率: 146.205 cm^3
• 极化性: 51.05487 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.96
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2