2-[(2-{[(2-methylphenyl)(pyridin-4-yl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 608375
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C(=O)(NC(c1c(C)cccc1)c1ccncc1)c1c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C22H21N3O3/c1-15-6-2-3-7-17(15)21(16-10-12-23-13-11-16)25-22(28)18-8-4-5-9-19(18)24-14-20(26)27/h2-13,21,24H,14H2,1H3,(H,25,28)(H,26,27)
• InChIKey: SJWKMQXLCZYZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[(2-methylphenyl)(pyridin-4-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{[(2-methylphenyl)(pyridin-4-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[2-({[(2-methylphenyl)(pyridin-4-yl)methyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6271172
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8599137
• LogD (pH = 7.4): 0.3068923
• Log P: 2.4304132
• 摩尔折射率: 108.0912 cm^3
• 极化性: 40.38208 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.84
• LOG S: -3.06
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 7