2-[(2-{[3,3-dimethyl-1-(pyridin-3-yl)butyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 658980
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)NC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C20H25N3O3/c1-20(2,3)11-17(14-7-6-10-21-12-14)23-19(26)15-8-4-5-9-16(15)22-13-18(24)25/h4-10,12,17,22H,11,13H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: JJWFXKOGMUHNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[3,3-dimethyl-1-(pyridin-3-yl)butyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{[3,3-dimethyl-1-(pyridin-3-yl)butyl]carbamoyl}phenyl)amino]acetic acid
• 别名: [(2-{[(3,3-dimethyl-1-pyridin-3-ylbutyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.6608965
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4906652
• LogD (pH = 7.4): -0.066929944
• Log P: 2.1701312
• 摩尔折射率: 101.3347 cm^3
• 极化性: 38.240475 Å^3
• 极化表面积: 91.32 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: 3.21
• LOG S: -3.23
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 8