2-[(2-{ethyl[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 754317
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)c1c(NCC(=O)O)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1NCC(=O)O)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H24N4O3/c1-3-25(11-10-19-23-17-9-8-14(2)12-18(17)24-19)21(28)15-6-4-5-7-16(15)22-13-20(26)27/h4-9,12,22H,3,10-11,13H2,1-2H3,(H,23,24)(H,26,27)
• InChIKey: NZAWGUJPDVVZRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{ethyl[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{ethyl[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[2-({ethyl[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 4.103567
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5132898
• LogD (pH = 7.4): 0.18293196
• Log P: 1.6236113
• 摩尔折射率: 108.5475 cm^3
• 极化性: 41.529488 Å^3
• 极化表面积: 98.32 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: 2.44
• LOG S: -4.06
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 8