2-({2-[butyl(4-hydroxybutyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 398511
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(CCCC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)c1ccccc1NCC(=O)O)CCCC
• InChI: InChI=1S/C17H26N2O4/c1-2-3-10-19(11-6-7-12-20)17(23)14-8-4-5-9-15(14)18-13-16(21)22/h4-5,8-9,18,20H,2-3,6-7,10-13H2,1H3,(H,21,22)
• InChIKey: PMEJBDPPUDSITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[butyl(4-hydroxybutyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[butyl(4-hydroxybutyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(2-{[butyl(4-hydroxybutyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9907477
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.563956
• LogD (pH = 7.4): -1.0807282
• Log P: 2.0831192
• 摩尔折射率: 90.8841 cm^3
• 极化性: 33.87507 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.67
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 11