5-{4-[(ethylcarbamoyl)amino]phenyl}-N,N-dimethylthiophene-2-carboxamide

• ChemBase编号: 593359
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(sc(cc1)c1ccc(NC(=O)NCC)cc1)C(=O)N(C)C
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1)c1ccc(s1)C(=O)N(C)C
• InChI: InChI=1S/C16H19N3O2S/c1-4-17-16(21)18-12-7-5-11(6-8-12)13-9-10-14(22-13)15(20)19(2)3/h5-10H,4H2,1-3H3,(H2,17,18,21)
• InChIKey: VQMLAXSQSGRVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(ethylcarbamoyl)amino]phenyl}-N,N-dimethylthiophene-2-carboxamide
• IUPAC传统名: 5-{4-[(ethylcarbamoyl)amino]phenyl}-N,N-dimethylthiophene-2-carboxamide
• 别名: 5-(4-{[(ethylamino)carbonyl]amino}phenyl)-N,N-dimethylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.328041
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3126998
• LogD (pH = 7.4): 2.3126993
• Log P: 2.3127
• 摩尔折射率: 89.925 cm^3
• 极化性: 34.31678 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.56
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4