N-[(3S,4R)-4-ethoxyoxolan-3-yl]-N'-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase编号: 737381
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(NC(=O)CCC(=O)N[C@@H]2[C@H](COC2)OCC)c(C(C)C)cccc1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)CCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C19H28N2O4/c1-4-25-17-12-24-11-16(17)21-19(23)10-9-18(22)20-15-8-6-5-7-14(15)13(2)3/h5-8,13,16-17H,4,9-12H2,1-3H3,(H,20,22)(H,21,23)/t16-,17-/m0/s1
• InChIKey: BHXZBSCDQHAWNK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-N'-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-N'-(2-isopropylphenyl)succinamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-N'-(2-isopropylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 13.415637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9084276
• LogD (pH = 7.4): 1.9084272
• Log P: 1.9084277
• 摩尔折射率: 96.931 cm^3
• 极化性: 37.266754 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.67
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8