N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 601472
• 分子式: C18H22N8O3
• 平均质量: 398.41908
• 单一同位素质量: 398.1814866
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H22N8O3/c1-24(12-16-19-18(21-29-16)14-5-3-2-4-6-14)17(27)13-26-15(20-22-23-26)11-25-7-9-28-10-8-25/h2-6H,7-13H2,1H3
• InChIKey: OJHKHTVGKSWIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.379023
• LogD (pH = 7.4): 0.39378136
• Log P: 0.3939728
• 摩尔折射率: 128.1458 cm^3
• 极化性: 39.72269 Å^3
• 极化表面积: 115.3 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: 9
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.89
• 极化表面积: 115.3 Å^2
• 可自由旋转的化学键: 7