N-cyclopropyl-3,5-dimethyl-N-(thiophen-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 498132
• 分子式: C19H20N2OS
• 平均质量: 324.4399
• 单一同位素质量: 324.12963427
• SMILES: c1(C(=O)N(C2CC2)Cc2cscc2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C19H20N2OS/c1-12-3-6-17-16(9-12)13(2)18(20-17)19(22)21(15-4-5-15)10-14-7-8-23-11-14/h3,6-9,11,15,20H,4-5,10H2,1-2H3
• InChIKey: KXSQUFXCPHIDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3,5-dimethyl-N-(thiophen-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-cyclopropyl-3,5-dimethyl-N-(thiophen-3-ylmethyl)-1H-indole-2-carboxamide
• 别名: N-cyclopropyl-3,5-dimethyl-N-(3-thienylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.735655
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.2873235
• LogD (pH = 7.4): 4.2873235
• Log P: 4.287324
• 摩尔折射率: 94.9058 cm^3
• 极化性: 36.78281 Å^3
• 极化表面积: 36.1 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: 1
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.9
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4