(2S)-N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}oxolane-2-carboxamide

• ChemBase编号: 334244
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(Nc1c(cccc1C)C)c1c(NC(=O)[C@H]2OCCC2)cccc1
• Canonical SMILES: O=C([C@@H]1CCCO1)Nc1ccccc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C20H22N2O3/c1-13-7-5-8-14(2)18(13)22-19(23)15-9-3-4-10-16(15)21-20(24)17-11-6-12-25-17/h3-5,7-10,17H,6,11-12H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1
• InChIKey: GODWBZSSFJSCLB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}oxolane-2-carboxamide
• IUPAC传统名: (2S)-N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}oxolane-2-carboxamide
• 别名: (2S)-N-(2-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.639051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7733157
• LogD (pH = 7.4): 3.773292
• Log P: 3.773316
• 摩尔折射率: 100.2766 cm^3
• 极化性: 36.833725 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: 2.21
• LOG S: -3.55
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4