N-[(2-methoxynaphthalen-1-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 570467
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CNC(=O)Cn1nnnc1CN1CCCC1)cccc2
• InChI: InChI=1S/C20H24N6O2/c1-28-18-9-8-15-6-2-3-7-16(15)17(18)12-21-20(27)14-26-19(22-23-24-26)13-25-10-4-5-11-25/h2-3,6-9H,4-5,10-14H2,1H3,(H,21,27)
• InChIKey: VFXKBKBTPSLWSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxynaphthalen-1-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(2-methoxynaphthalen-1-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[(2-methoxy-1-naphthyl)methyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.97775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3279871
• LogD (pH = 7.4): 1.187959
• Log P: 1.2240678
• 摩尔折射率: 119.2748 cm^3
• 极化性: 41.73572 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.37
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6