5-{[2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamido]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 698509
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1oc(C(=O)NC)cc1)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1ccc(o1)C(=O)NC
• InChI: InChI=1S/C20H24N4O3/c1-4-15(24-16-9-7-6-8-14(16)23-18(24)5-2)19(25)22-12-13-10-11-17(27-13)20(26)21-3/h6-11,15H,4-5,12H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: ZHYMORBWWFDBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamido]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[2-(2-ethyl-1,3-benzodiazol-1-yl)butanamido]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-({[2-(2-ethyl-1H-benzimidazol-1-yl)butanoyl]amino}methyl)-N-methyl-2-furamide

理论计算性质

Provided by Chembridge

• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.65

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.965552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5316623
• LogD (pH = 7.4): 2.0571737
• Log P: 2.0718212
• 摩尔折射率: 101.6103 cm^3
• 极化性: 39.799206 Å^3
• 极化表面积: 89.16 Å^2