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

• ChemBase编号: 758770
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c1(C(=O)NCC2(CC2)COC)c(NCC(=O)O)cccc1
• Canonical SMILES: COCC1(CNC(=O)c2ccccc2NCC(=O)O)CC1
• InChI: InChI=1S/C15H20N2O4/c1-21-10-15(6-7-15)9-17-14(20)11-4-2-3-5-12(11)16-8-13(18)19/h2-5,16H,6-10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: DXTHICWXTVULIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({[1-(methoxymethyl)cyclopropyl]methyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[2-({[1-(methoxymethyl)cyclopropyl]methyl}carbamoyl)phenyl]amino}acetic acid
• 别名: ({2-[({[1-(methoxymethyl)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): -0.59364814
• LogD (pH = 7.4): -2.120058
• Log P: 1.169257
• 摩尔折射率: 79.1775 cm^3
• 极化性: 29.562912 Å^3
• 极化表面积: 87.66 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: 4
• 质子供体: 3
• Log P: 1.38
• LOG S: -2.51
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8