2-{[2-({[1-(phenoxymethyl)cyclopropyl]methyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase编号: 373233
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C1(CC1)(CNC(=O)c1c(NCC(=O)O)cccc1)COc1ccccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C20H22N2O4/c23-18(24)12-21-17-9-5-4-8-16(17)19(25)22-13-20(10-11-20)14-26-15-6-2-1-3-7-15/h1-9,21H,10-14H2,(H,22,25)(H,23,24)
• InChIKey: MDFIIYGUPOUWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({[1-(phenoxymethyl)cyclopropyl]methyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[2-({[1-(phenoxymethyl)cyclopropyl]methyl}carbamoyl)phenyl]amino}acetic acid
• 别名: ({2-[({[1-(phenoxymethyl)cyclopropyl]methyl}amino)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7372825
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.097377
• LogD (pH = 7.4): -0.4290329
• Log P: 2.8602822
• 摩尔折射率: 98.6862 cm^3
• 极化性: 37.260193 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.38
• LOG S: -4.67
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9