N-(dimethyl-1H-1,2,4-triazol-5-yl)-3-{[(furan-3-ylmethyl)(methyl)amino]methyl}benzamide

• ChemBase编号: 702662
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc(nn1C)C)NC(=O)c1cc(CN(Cc2cocc2)C)ccc1
• Canonical SMILES: CN(Cc1ccoc1)Cc1cccc(c1)C(=O)Nc1nc(nn1C)C
• InChI: InChI=1S/C18H21N5O2/c1-13-19-18(23(3)21-13)20-17(24)16-6-4-5-14(9-16)10-22(2)11-15-7-8-25-12-15/h4-9,12H,10-11H2,1-3H3,(H,19,20,21,24)
• InChIKey: OZBRWLIAEKNPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-5-yl)-3-{[(furan-3-ylmethyl)(methyl)amino]methyl}benzamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-3-{[(furan-3-ylmethyl)(methyl)amino]methyl}benzamide
• 别名: N-(1,3-dimethyl-1H-1,2,4-triazol-5-yl)-3-{[(3-furylmethyl)(methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.720753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9072051
• LogD (pH = 7.4): 2.486877
• Log P: 2.7705066
• 摩尔折射率: 109.4354 cm^3
• 极化性: 35.902397 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: 1.62
• LOG S: -3.06
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6