2-{1-[(1S)-1-carbamoyl-2-methylpropyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 517929
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1(c(c2c(C(=O)O)cccc2)ncc1)[C@H](C(=O)N)C(C)C
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C15H17N3O3/c1-9(2)12(13(16)19)18-8-7-17-14(18)10-5-3-4-6-11(10)15(20)21/h3-9,12H,1-2H3,(H2,16,19)(H,20,21)/t12-/m0/s1
• InChIKey: YOEORZHKJOSFKU-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1S)-1-carbamoyl-2-methylpropyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-{1-[(1S)-1-carbamoyl-2-methylpropyl]imidazol-2-yl}benzoic acid
• 别名: 2-{1-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.014809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48799878
• LogD (pH = 7.4): -0.73364764
• Log P: 0.5628063
• 摩尔折射率: 87.6636 cm^3
• 极化性: 30.16269 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.76
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5