methyl 2-{1-[(2-phenoxyphenyl)carbamoyl]pyrrolidin-3-yl}acetate

• ChemBase编号: 539862
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1c(Oc2ccccc2)cccc1
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C20H22N2O4/c1-25-19(23)13-15-11-12-22(14-15)20(24)21-17-9-5-6-10-18(17)26-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,21,24)
• InChIKey: XXLPTCLKDSPKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(2-phenoxyphenyl)carbamoyl]pyrrolidin-3-yl}acetate
• IUPAC传统名: methyl 2-{1-[(2-phenoxyphenyl)carbamoyl]pyrrolidin-3-yl}acetate
• 别名: methyl (1-{[(2-phenoxyphenyl)amino]carbonyl}pyrrolidin-3-yl)acetate

理论计算性质

JChem

• Acid pKa: 11.763444
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.866041
• LogD (pH = 7.4): 2.8660233
• Log P: 2.8660412
• 摩尔折射率: 98.68 cm^3
• 极化性: 37.763268 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: 3.17
• LOG S: -4.49
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6