2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(naphthalen-1-yl)ethyl]acetamide

• ChemBase编号: 709970
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCCc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCCc1cccc2c1cccc2
• InChI: InChI=1S/C20H24N6O2/c27-20(15-26-19(22-23-24-26)14-25-10-12-28-13-11-25)21-9-8-17-6-3-5-16-4-1-2-7-18(16)17/h1-7H,8-15H2,(H,21,27)
• InChIKey: WGQOZDSYXWSTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(naphthalen-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(naphthalen-1-yl)ethyl]acetamide
• 别名: 2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[2-(1-naphthyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.265182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0311536
• LogD (pH = 7.4): 1.0459108
• Log P: 1.0461023
• 摩尔折射率: 119.1001 cm^3
• 极化性: 41.754227 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: 1.54
• LOG S: -2.3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7