5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 365654
• 分子式: C24H32ClN5O3
• 平均质量: 473.99558
• 单一同位素质量: 473.21936759
• SMILES: c12c(nn(c1CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C24H32ClN5O3/c1-28-21-4-3-19(30-10-13-33-22-5-2-18(25)14-17(22)16-30)15-20(21)23(27-28)24(31)26-6-7-29-8-11-32-12-9-29/h2,5,14,19H,3-4,6-13,15-16H2,1H3,(H,26,31)
• InChIKey: AKDRDUYGBCFILK-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)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-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)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-methyl-N-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.278414
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.04609181
• LogD (pH = 7.4): 1.9948996
• Log P: 2.199114
• 摩尔折射率: 140.4797 cm^3
• 极化性: 49.244473 Å^3
• 极化表面积: 71.86 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: 7
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.83
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5