2-({4-methyl-1-[5-(methylcarbamoyl)furan-2-yl]-1H-1,3-benzodiazol-2-yl}methoxy)acetic acid

• ChemBase编号: 542677
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: n1(c2oc(C(=O)NC)cc2)c(nc2c1cccc2C)COCC(=O)O
• Canonical SMILES: CNC(=O)c1ccc(o1)n1c(COCC(=O)O)nc2c1cccc2C
• InChI: InChI=1S/C17H17N3O5/c1-10-4-3-5-11-16(10)19-13(8-24-9-15(21)22)20(11)14-7-6-12(25-14)17(23)18-2/h3-7H,8-9H2,1-2H3,(H,18,23)(H,21,22)
• InChIKey: POXKDGLQLYXSCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.963423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06463835
• LogD (pH = 7.4): -1.7428073
• Log P: 0.58634174
• 摩尔折射率: 97.6013 cm^3
• 极化性: 34.341053 Å^3
• 极化表面积: 106.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.19
• 极化表面积: 106.59 Å^2
• 可自由旋转的化学键: 6