1-methyl-N-[1-(thiophen-3-yl)propan-2-yl]-1H-indole-6-carboxamide

• ChemBase编号: 775814
• 分子式: C17H18N2OS
• 平均质量: 298.40262
• 单一同位素质量: 298.11398421
• SMILES: c12n(ccc2ccc(C(=O)NC(Cc2cscc2)C)c1)C
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)n(C)cc2)Cc1cscc1
• InChI: InChI=1S/C17H18N2OS/c1-12(9-13-6-8-21-11-13)18-17(20)15-4-3-14-5-7-19(2)16(14)10-15/h3-8,10-12H,9H2,1-2H3,(H,18,20)
• InChIKey: PQTUYEIBAVLJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(thiophen-3-yl)propan-2-yl]-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-[1-(thiophen-3-yl)propan-2-yl]indole-6-carboxamide
• 别名: 1-methyl-N-[1-methyl-2-(3-thienyl)ethyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.07454
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.5801513
• LogD (pH = 7.4): 3.5801516
• Log P: 3.5801516
• 摩尔折射率: 86.9085 cm^3
• 极化性: 33.901028 Å^3
• 极化表面积: 34.03 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: 3.22
• LOG S: -4.13
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 4