5-(hydroxymethyl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]furan-2-carboxamide

• ChemBase编号: 393143
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)c1oc(cc1)CO)C
• Canonical SMILES: OCc1ccc(o1)C(=O)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C15H15N3O3/c1-9-17-12-4-2-10(6-13(12)18-9)7-16-15(20)14-5-3-11(8-19)21-14/h2-6,19H,7-8H2,1H3,(H,16,20)(H,17,18)
• InChIKey: PGHVOXFBEPUUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]furan-2-carboxamide
• 别名: 5-(hydroxymethyl)-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 12.548332
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.38443553
• LogD (pH = 7.4): 0.3616844
• Log P: 0.3942562
• 摩尔折射率: 77.0812 cm^3
• 极化性: 30.002186 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.38
• LOG S: -1.61
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4