N-cyclopropyl-1,3-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 490034
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N(Cc1c(ccs1)C)C1CC1
• Canonical SMILES: Cc1ccsc1CN(C(=O)c1c(C)c2c(n1C)cccc2)C1CC1
• InChI: InChI=1S/C20H22N2OS/c1-13-10-11-24-18(13)12-22(15-8-9-15)20(23)19-14(2)16-6-4-5-7-17(16)21(19)3/h4-7,10-11,15H,8-9,12H2,1-3H3
• InChIKey: ANRIXCRQMZDAKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1,3-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1,3-dimethyl-N-[(3-methylthiophen-2-yl)methyl]indole-2-carboxamide
• 别名: N-cyclopropyl-1,3-dimethyl-N-[(3-methyl-2-thienyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.6434393
• LogD (pH = 7.4): 4.6434393
• Log P: 4.6434393
• 摩尔折射率: 99.5866 cm^3
• 极化性: 38.542286 Å^3
• 极化表面积: 25.24 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: 0
• Log P: 3.13
• LOG S: -4.34
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4