methyl 3-({[1-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-4-methoxybenzoate

• ChemBase编号: 640549
• 分子式: C20H24N2O6
• 平均质量: 388.41436
• 单一同位素质量: 388.1634365
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1OC)NC(c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NC(c1ccc(c(c1)OC)OC)C)C(=O)OC
• InChI: InChI=1S/C20H24N2O6/c1-12(13-6-9-17(26-3)18(11-13)27-4)21-20(24)22-15-10-14(19(23)28-5)7-8-16(15)25-2/h6-12H,1-5H3,(H2,21,22,24)
• InChIKey: PFDFLBZEQAXTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[1-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-4-methoxybenzoate
• IUPAC传统名: methyl 3-({[1-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-4-methoxybenzoate
• 别名: methyl 3-[({[1-(3,4-dimethoxyphenyl)ethyl]amino}carbonyl)amino]-4-methoxybenzoate

理论计算性质

JChem

• Acid pKa: 11.757073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7725978
• LogD (pH = 7.4): 2.77258
• Log P: 2.772598
• 摩尔折射率: 104.9407 cm^3
• 极化性: 39.7942 Å^3
• 极化表面积: 95.12 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: 6
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.89
• 极化表面积: 95.12 Å^2
• 可自由旋转的化学键: 8