N-[2-(dimethylamino)ethyl]-2-(2-methyl-1H-indol-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 669099
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)Cc1c(C)[nH]c2c1cccc2)Cc1sccc1C)C
• InChI: InChI=1S/C21H27N3OS/c1-15-9-12-26-20(15)14-24(11-10-23(3)4)21(25)13-18-16(2)22-19-8-6-5-7-17(18)19/h5-9,12,22H,10-11,13-14H2,1-4H3
• InChIKey: RNBCBWUINSRJLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-(2-methyl-1H-indol-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-(2-methyl-1H-indol-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: N-[2-(dimethylamino)ethyl]-2-(2-methyl-1H-indol-3-yl)-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.262468
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.86491257
• LogD (pH = 7.4): 2.6203082
• Log P: 3.7191474
• 摩尔折射率: 109.7802 cm^3
• 极化性: 42.937706 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.2
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7