N-{3-[ethyl(phenyl)carbamoyl]phenyl}oxolane-3-carboxamide

• ChemBase编号: 444669
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(N(c1ccccc1)CC)c1cc(NC(=O)C2COCC2)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)C1COCC1)c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-2-22(18-9-4-3-5-10-18)20(24)15-7-6-8-17(13-15)21-19(23)16-11-12-25-14-16/h3-10,13,16H,2,11-12,14H2,1H3,(H,21,23)
• InChIKey: SPXLBKDPGGNOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[ethyl(phenyl)carbamoyl]phenyl}oxolane-3-carboxamide
• IUPAC传统名: N-{3-[ethyl(phenyl)carbamoyl]phenyl}oxolane-3-carboxamide
• 别名: N-(3-{[ethyl(phenyl)amino]carbonyl}phenyl)tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.559088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6560595
• LogD (pH = 7.4): 2.6560593
• Log P: 2.6560595
• 摩尔折射率: 98.3147 cm^3
• 极化性: 36.98395 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5