5-chloro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase编号: 767808
• 分子式: C16H18ClN3OS
• 平均质量: 335.85162
• 单一同位素质量: 335.08591089
• SMILES: N1C(C(=O)N(CCc2c(ncs2)C)C)Cc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H18ClN3OS/c1-10-15(22-9-18-10)5-6-20(2)16(21)14-8-11-7-12(17)3-4-13(11)19-14/h3-4,7,9,14,19H,5-6,8H2,1-2H3
• InChIKey: XXDKOLYTFSKODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1H-indole-2-carboxamide
• 别名: 5-chloro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-indolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.7363825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3556921
• LogD (pH = 7.4): 2.3560386
• Log P: 2.3560429
• 摩尔折射率: 90.8737 cm^3
• 极化性: 34.007988 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.18
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4