3-{4,5-dimethyl-1-[5-(methylcarbamoyl)furan-2-yl]-1H-1,3-benzodiazol-2-yl}propanoic acid

• ChemBase编号: 379896
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: n1(c2oc(C(=O)NC)cc2)c(nc2c1ccc(c2C)C)CCC(=O)O
• Canonical SMILES: CNC(=O)c1ccc(o1)n1c(CCC(=O)O)nc2c1ccc(c2C)C
• InChI: InChI=1S/C18H19N3O4/c1-10-4-5-12-17(11(10)2)20-14(7-9-16(22)23)21(12)15-8-6-13(25-15)18(24)19-3/h4-6,8H,7,9H2,1-3H3,(H,19,24)(H,22,23)
• InChIKey: DVPZFBLAGXKVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4,5-dimethyl-1-[5-(methylcarbamoyl)furan-2-yl]-1H-1,3-benzodiazol-2-yl}propanoic acid
• IUPAC传统名: 3-{4,5-dimethyl-1-[5-(methylcarbamoyl)furan-2-yl]-1,3-benzodiazol-2-yl}propanoic acid
• 别名: 3-(4,5-dimethyl-1-{5-[(methylamino)carbonyl]-2-furyl}-1H-benzimidazol-2-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.537734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.200515
• LogD (pH = 7.4): -0.32638112
• Log P: 1.3259176
• 摩尔折射率: 100.9978 cm^3
• 极化性: 35.37848 Å^3
• 极化表面积: 97.36 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: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.83
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 5