2-[(3-{[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 314889
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c([nH]c2c1cccc2C)CCNC(=O)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C19H20N4O3/c1-12-4-2-7-15-18(12)23-16(22-15)8-9-20-19(26)13-5-3-6-14(10-13)21-11-17(24)25/h2-7,10,21H,8-9,11H2,1H3,(H,20,26)(H,22,23)(H,24,25)
• InChIKey: MUBQRTUMRSRFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[3-({[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.321786
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.12130361
• LogD (pH = 7.4): -1.054843
• Log P: 0.18420906
• 摩尔折射率: 98.9022 cm^3
• 极化性: 37.848415 Å^3
• 极化表面积: 107.11 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: 4
• Log P: 1.96
• LOG S: -3.44
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 7