N-(furan-2-ylmethyl)-N-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 859757
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2occc2)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C15H15N5O2/c1-19(10-13-4-3-9-22-13)15(21)12-7-5-11(6-8-12)14-16-18-20(2)17-14/h3-9H,10H2,1-2H3
• InChIKey: JGHWJTQDXMAWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-(2-furylmethyl)-N-methyl-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2184863
• LogD (pH = 7.4): 2.2184863
• Log P: 2.2184863
• 摩尔折射率: 104.5115 cm^3
• 极化性: 30.416132 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.21
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4