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

• ChemBase编号: 697306
• 分子式: C16H26N8O3
• 平均质量: 378.42944
• 单一同位素质量: 378.21278673
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Cn1nnnc1CN1CCOCC1)C)C
• InChI: InChI=1S/C16H26N8O3/c1-12(2)8-13-17-15(27-19-13)10-22(3)16(25)11-24-14(18-20-21-24)9-23-4-6-26-7-5-23/h12H,4-11H2,1-3H3
• InChIKey: DLINOERRDUGZPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.07241831
• Log P: -0.07222686
• 摩尔折射率: 111.1356 cm^3
• 极化性: 36.80486 Å^3
• 极化表面积: 115.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.087176695

Provided by Chembridge

• Log P: -0.18
• LOG S: -3.12
• 极化表面积: 115.3 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 9
• 质子供体: 0