N-cyclopropyl-3,5-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 426793
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: c1(C(=O)N(C2CC2)Cc2sc(cc2)C)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)C1CC1
• InChI: InChI=1S/C20H22N2OS/c1-12-4-9-18-17(10-12)14(3)19(21-18)20(23)22(15-6-7-15)11-16-8-5-13(2)24-16/h4-5,8-10,15,21H,6-7,11H2,1-3H3
• InChIKey: CJMQWMJVPPHFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3,5-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-cyclopropyl-3,5-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• 别名: N-cyclopropyl-3,5-dimethyl-N-[(5-methyl-2-thienyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7345705
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.0656238
• LogD (pH = 7.4): 5.0656238
• Log P: 5.0656238
• 摩尔折射率: 99.7462 cm^3
• 极化性: 38.548157 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: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.39
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4