2-{[3-({1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}carbamoyl)phenyl]amino}acetic acid

• ChemBase编号: 521156
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: C(=O)(NC(CNc1cc(Cl)ccc1)(C)C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NC(CNc1cccc(c1)Cl)(C)C
• InChI: InChI=1S/C19H22ClN3O3/c1-19(2,12-22-16-8-4-6-14(20)10-16)23-18(26)13-5-3-7-15(9-13)21-11-17(24)25/h3-10,21-22H,11-12H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: DACHCRXXABIGTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-({1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[3-({1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}carbamoyl)phenyl]amino}acetic acid
• 别名: ({3-[({2-[(3-chlorophenyl)amino]-1,1-dimethylethyl}amino)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 2.2128234
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.65421015
• LogD (pH = 7.4): -0.7493936
• Log P: 1.3282466
• 摩尔折射率: 104.4561 cm^3
• 极化性: 38.49246 Å^3
• 极化表面积: 90.46 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: 3
• 质子供体: 4
• Log P: 3.58
• LOG S: -5.0
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8