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

• ChemBase编号: 358977
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)c1oc(cc1)OC)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)NC(=O)c1ccc(o1)OC
• InChI: InChI=1S/C17H19N3O3/c1-4-11(20-17(21)14-7-8-15(22-3)23-14)16-18-12-6-5-10(2)9-13(12)19-16/h5-9,11H,4H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: GNIDYXAFPZIKAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.664483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4862292
• LogD (pH = 7.4): 2.7238414
• Log P: 2.7280343
• 摩尔折射率: 85.0497 cm^3
• 极化性: 33.747677 Å^3
• 极化表面积: 80.15 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: 2.63
• LOG S: -3.73
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 5