methyl 2-(4-{[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]amino}phenoxy)acetate

• ChemBase编号: 574778
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: N1(C(=O)Nc2ccc(OCC(=O)OC)cc2)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)N1CCCC1c1ccccc1OC
• InChI: InChI=1S/C21H24N2O5/c1-26-19-8-4-3-6-17(19)18-7-5-13-23(18)21(25)22-15-9-11-16(12-10-15)28-14-20(24)27-2/h3-4,6,8-12,18H,5,7,13-14H2,1-2H3,(H,22,25)
• InChIKey: DVSUIRWNFAOPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]amino}phenoxy)acetate
• IUPAC传统名: methyl 2-{4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonylamino]phenoxy}acetate
• 别名: methyl [4-({[2-(2-methoxyphenyl)pyrrolidin-1-yl]carbonyl}amino)phenoxy]acetate

理论计算性质

JChem

• Acid pKa: 13.938217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8233352
• LogD (pH = 7.4): 2.8233352
• Log P: 2.8233352
• 摩尔折射率: 104.995 cm^3
• 极化性: 40.233036 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.67
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7