N,N-dimethyl-5-(7-methyl-1H-indol-3-yl)thiophene-2-carboxamide

• ChemBase编号: 700421
• 分子式: C16H16N2OS
• 平均质量: 284.37604
• 单一同位素质量: 284.09833414
• SMILES: c1(c2sc(C(=O)N(C)C)cc2)c[nH]c2c1cccc2C
• Canonical SMILES: CN(C(=O)c1ccc(s1)c1c[nH]c2c1cccc2C)C
• InChI: InChI=1S/C16H16N2OS/c1-10-5-4-6-11-12(9-17-15(10)11)13-7-8-14(20-13)16(19)18(2)3/h4-9,17H,1-3H3
• InChIKey: SEKPHWLJPZADPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(7-methyl-1H-indol-3-yl)thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(7-methyl-1H-indol-3-yl)thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-(7-methyl-1H-indol-3-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.289101
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.4402344
• LogD (pH = 7.4): 3.4402344
• Log P: 3.4402344
• 摩尔折射率: 82.8677 cm^3
• 极化性: 33.47821 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.87
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2