5-chloro-N-(3-hydroxypropyl)-3-methyl-N-(thiophen-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 652060
• 分子式: C18H19ClN2O2S
• 平均质量: 362.87366
• 单一同位素质量: 362.08557654
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N(Cc1sccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)Cc1cccs1
• InChI: InChI=1S/C18H19ClN2O2S/c1-12-15-10-13(19)5-6-16(15)20-17(12)18(23)21(7-3-8-22)11-14-4-2-9-24-14/h2,4-6,9-10,20,22H,3,7-8,11H2,1H3
• InChIKey: TZSIFCBEFSMRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(3-hydroxypropyl)-3-methyl-N-(thiophen-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-(3-hydroxypropyl)-3-methyl-N-(thiophen-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: 5-chloro-N-(3-hydroxypropyl)-3-methyl-N-(2-thienylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.394194
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4146795
• LogD (pH = 7.4): 3.4146793
• Log P: 3.4146795
• 摩尔折射率: 98.4 cm^3
• 极化性: 38.231113 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.79
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6