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

• ChemBase编号: 585740
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(c1c(c(NC(=O)C2COCC2)ccc1)C)NC1CCCCC1
• Canonical SMILES: O=C(C1COCC1)Nc1cccc(c1C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C19H26N2O3/c1-13-16(19(23)20-15-6-3-2-4-7-15)8-5-9-17(13)21-18(22)14-10-11-24-12-14/h5,8-9,14-15H,2-4,6-7,10-12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: YYTUFOPYWJGLSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.720029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7303088
• LogD (pH = 7.4): 2.7303088
• Log P: 2.730309
• 摩尔折射率: 94.9472 cm^3
• 极化性: 35.62098 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.03
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4