N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 422605
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C20H25N3O2S/c1-13-8-9-26-19(13)18(22(2)3)12-21-20(24)17-11-14-10-15(25-5)6-7-16(14)23(17)4/h6-11,18H,12H2,1-5H3,(H,21,24)
• InChIKey: JCBIETYSDGVDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.964446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6660513
• LogD (pH = 7.4): 2.4389608
• Log P: 3.3615177
• 摩尔折射率: 106.59 cm^3
• 极化性: 41.540955 Å^3
• 极化表面积: 46.5 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.27
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6