N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 495220
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCC(c2occc2)N(C)C)cc1
• Canonical SMILES: CN(C(c1ccco1)CNC(=O)c1ccc(cc1)c1nnn(n1)C)C
• InChI: InChI=1S/C17H20N6O2/c1-22(2)14(15-5-4-10-25-15)11-18-17(24)13-8-6-12(7-9-13)16-19-21-23(3)20-16/h4-10,14H,11H2,1-3H3,(H,18,24)
• InChIKey: JUOINTPBHFUROB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[2-(dimethylamino)-2-(2-furyl)ethyl]-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.227393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.062674195
• LogD (pH = 7.4): 1.6979679
• Log P: 2.0444775
• 摩尔折射率: 117.3041 cm^3
• 极化性: 35.616962 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.98
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6