N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 435200
• 分子式: C17H27N7O3
• 平均质量: 377.44138
• 单一同位素质量: 377.21753776
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1c(onc1C)C)C)CN1CCOCC1
• Canonical SMILES: CN(C(=O)CCCn1nnnc1CN1CCOCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C17H27N7O3/c1-13-15(14(2)27-19-13)11-22(3)17(25)5-4-6-24-16(18-20-21-24)12-23-7-9-26-10-8-23/h4-12H2,1-3H3
• InChIKey: IIWNFWLEUWEFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-4-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8355098
• LogD (pH = 7.4): -0.7878514
• Log P: -0.78720874
• 摩尔折射率: 113.4292 cm^3
• 极化性: 37.554806 Å^3
• 极化表面积: 102.41 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: 8
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.57
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 8