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

• ChemBase编号: 407345
• 分子式: C24H27ClN4O3
• 平均质量: 454.94918
• 单一同位素质量: 454.17716842
• SMILES: c1(c2c(n(n1)C)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N(Cc1occc1)C
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C24H27ClN4O3/c1-27(15-19-4-3-10-31-19)24(30)23-20-13-18(6-7-21(20)28(2)26-23)29-9-11-32-22-8-5-17(25)12-16(22)14-29/h3-5,8,10,12,18H,6-7,9,11,13-15H2,1-2H3
• InChIKey: LQJOGWSIDHYPAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7578213
• LogD (pH = 7.4): 3.2151546
• Log P: 3.4073658
• 摩尔折射率: 135.2863 cm^3
• 极化性: 46.842747 Å^3
• 极化表面积: 63.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.44
• 极化表面积: 63.74 Å^2