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

• ChemBase编号: 358530
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCCC2OCCN(C2)C)cc1
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C16H22N6O2/c1-21-9-10-24-14(11-21)7-8-17-16(23)13-5-3-12(4-6-13)15-18-20-22(2)19-15/h3-6,14H,7-11H2,1-2H3,(H,17,23)
• InChIKey: OMZFKCVSNCCGLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.253534
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65223014
• LogD (pH = 7.4): 0.8342605
• Log P: 1.0435044
• 摩尔折射率: 114.2405 cm^3
• 极化性: 34.65369 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.22
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5