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

• ChemBase编号: 526425
• 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(CCc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C16H26N8O3/c1-12(2)16-17-13(19-27-16)4-5-22(3)15(25)11-24-14(18-20-21-24)10-23-6-8-26-9-7-23/h12H,4-11H2,1-3H3
• InChIKey: ZYJNYILRMJDNLS-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-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.08790482
• LogD (pH = 7.4): -0.073146425
• Log P: -0.07295498
• 摩尔折射率: 111.2599 cm^3
• 极化性: 36.805885 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

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.54
• 极化表面积: 115.3 Å^2
• 可自由旋转的化学键: 8