3-{[(furan-3-ylmethyl)(methyl)amino]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

• ChemBase编号: 544534
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nnn(c1)C)NC(=O)c1cc(CN(Cc2cocc2)C)ccc1
• Canonical SMILES: CN(Cc1ccoc1)Cc1cccc(c1)C(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C17H19N5O2/c1-21(10-14-6-7-24-12-14)9-13-4-3-5-15(8-13)17(23)18-16-11-22(2)20-19-16/h3-8,11-12H,9-10H2,1-2H3,(H,18,23)
• InChIKey: OOZQGFJOJDUJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-3-ylmethyl)(methyl)amino]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide
• IUPAC传统名: 3-{[(furan-3-ylmethyl)(methyl)amino]methyl}-N-(1-methyl-1,2,3-triazol-4-yl)benzamide
• 别名: 3-{[(3-furylmethyl)(methyl)amino]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.964262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65033865
• LogD (pH = 7.4): 2.2282438
• Log P: 2.5126877
• 摩尔折射率: 104.8341 cm^3
• 极化性: 34.14812 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.26
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6