5-chloro-N-(isoquinolin-5-ylmethyl)-N-methyl-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase编号: 361687
• 分子式: C20H18ClN3O
• 平均质量: 351.82942
• 单一同位素质量: 351.11383989
• SMILES: N1C(C(=O)N(Cc2c3c(cncc3)ccc2)C)Cc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H18ClN3O/c1-24(12-14-4-2-3-13-11-22-8-7-17(13)14)20(25)19-10-15-9-16(21)5-6-18(15)23-19/h2-9,11,19,23H,10,12H2,1H3
• InChIKey: KYTIZAMHMYHJRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(isoquinolin-5-ylmethyl)-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-(isoquinolin-5-ylmethyl)-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
• 别名: 5-chloro-N-(5-isoquinolinylmethyl)-N-methyl-2-indolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.735658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8069804
• LogD (pH = 7.4): 2.9149642
• Log P: 2.9165838
• 摩尔折射率: 100.7176 cm^3
• 极化性: 39.20913 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.88
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3