N-(3-{[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase编号: 440499
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N(C(=O)COc1cc(NC(=O)CC)ccc1)(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)C(=O)COc1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C20H30N2O4/c1-5-18(23)21-15-8-7-9-17(12-15)25-14-19(24)22(6-2)16-10-11-26-20(3,4)13-16/h7-9,12,16H,5-6,10-11,13-14H2,1-4H3,(H,21,23)
• InChIKey: FGUAVHDCVFUNFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC传统名: N-(3-{[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]methoxy}phenyl)propanamide
• 别名: N-(3-{2-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(ethyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.791276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8873594
• LogD (pH = 7.4): 1.8873591
• Log P: 1.8873594
• 摩尔折射率: 101.9924 cm^3
• 极化性: 39.164276 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.68
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7