ethyl 4-{[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]amino}benzoate

• ChemBase编号: 737201
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N(C1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C19H28N2O4/c1-5-21(16-11-12-25-19(3,4)13-16)18(23)20-15-9-7-14(8-10-15)17(22)24-6-2/h7-10,16H,5-6,11-13H2,1-4H3,(H,20,23)
• InChIKey: NCGDFOXCTXPSID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]amino}benzoate
• IUPAC传统名: ethyl 4-{[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]amino}benzoate
• 别名: ethyl 4-({[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(ethyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.628392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7001934
• LogD (pH = 7.4): 2.700191
• Log P: 2.7001934
• 摩尔折射率: 98.4461 cm^3
• 极化性: 37.313 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.29
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6