1-benzyl-5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 793019
• 分子式: C26H29ClN4O2
• 平均质量: 464.98706
• 单一同位素质量: 464.19790387
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C26H29ClN4O2/c1-29(2)26(32)25-22-15-21(30-12-13-33-24-11-8-20(27)14-19(24)17-30)9-10-23(22)31(28-25)16-18-6-4-3-5-7-18/h3-8,11,14,21H,9-10,12-13,15-17H2,1-2H3
• InChIKey: IMVVMEVNQORJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7020733
• LogD (pH = 7.4): 4.156571
• Log P: 4.3471193
• 摩尔折射率: 142.8954 cm^3
• 极化性: 49.944622 Å^3
• 极化表面积: 50.6 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: 3.27
• LOG S: -5.3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4