2-({2-[(2-phenylethyl)(propyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 735696
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(CCc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccccc1NCC(=O)O)CCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-2-13-22(14-12-16-8-4-3-5-9-16)20(25)17-10-6-7-11-18(17)21-15-19(23)24/h3-11,21H,2,12-15H2,1H3,(H,23,24)
• InChIKey: GSOBFQUPLAXAPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0194845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.272827
• LogD (pH = 7.4): 0.6171657
• Log P: 3.7644644
• 摩尔折射率: 99.8484 cm^3
• 极化性: 37.294483 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.48
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 9