N-[2-(dimethylamino)ethyl]-2,3-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-7-carboxamide

• ChemBase编号: 545017
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1c(ccs1)C)CCN(C)C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc2c1[nH]c(c2C)C)Cc1sccc1C)C
• InChI: InChI=1S/C21H27N3OS/c1-14-9-12-26-19(14)13-24(11-10-23(4)5)21(25)18-8-6-7-17-15(2)16(3)22-20(17)18/h6-9,12,22H,10-11,13H2,1-5H3
• InChIKey: IGBYCZGRFGANGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2,3-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-7-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2,3-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-7-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2,3-dimethyl-N-[(3-methyl-2-thienyl)methyl]-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.079967
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3985443
• LogD (pH = 7.4): 3.1540093
• Log P: 4.2524033
• 摩尔折射率: 110.77 cm^3
• 极化性: 42.643276 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.92
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6