methyl 4-[ethyl(1-hydroxypropan-2-yl)carbamoyl]benzoate

• ChemBase编号: 450503
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: C(=O)(N(C(CO)C)CC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: OCC(N(C(=O)c1ccc(cc1)C(=O)OC)CC)C
• InChI: InChI=1S/C14H19NO4/c1-4-15(10(2)9-16)13(17)11-5-7-12(8-6-11)14(18)19-3/h5-8,10,16H,4,9H2,1-3H3
• InChIKey: RSNJQOXQGQBTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[ethyl(1-hydroxypropan-2-yl)carbamoyl]benzoate
• IUPAC传统名: methyl 4-[ethyl(1-hydroxypropan-2-yl)carbamoyl]benzoate
• 别名: methyl 4-{[ethyl(2-hydroxy-1-methylethyl)amino]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.102815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3579961
• LogD (pH = 7.4): 1.3579961
• Log P: 1.3579962
• 摩尔折射率: 72.4148 cm^3
• 极化性: 27.435474 Å^3
• 极化表面积: 66.84 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: 1.09
• LOG S: -2.07
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6