N-[3-(cyclohexylcarbamoyl)-2-methylphenyl]-3-methylthiophene-2-carboxamide

• ChemBase编号: 828839
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: C(=O)(c1c(ccs1)C)Nc1c(c(C(=O)NC2CCCCC2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1sccc1C)NC1CCCCC1
• InChI: InChI=1S/C20H24N2O2S/c1-13-11-12-25-18(13)20(24)22-17-10-6-9-16(14(17)2)19(23)21-15-7-4-3-5-8-15/h6,9-12,15H,3-5,7-8H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: YODUWLJCQPHENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylcarbamoyl)-2-methylphenyl]-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-[3-(cyclohexylcarbamoyl)-2-methylphenyl]-3-methylthiophene-2-carboxamide
• 别名: N-{3-[(cyclohexylamino)carbonyl]-2-methylphenyl}-3-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.059084
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.8784413
• LogD (pH = 7.4): 4.8784328
• Log P: 4.878442
• 摩尔折射率: 103.5531 cm^3
• 极化性: 38.284897 Å^3
• 极化表面积: 58.2 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: 3.11
• LOG S: -4.45
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4