4-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]morpholine

• ChemBase编号: 776710
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C13H15N5O2/c1-17-15-12(14-16-17)10-2-4-11(5-3-10)13(19)18-6-8-20-9-7-18/h2-5H,6-9H2,1H3
• InChIKey: SGRHMGLXNAGDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]morpholine
• IUPAC传统名: 4-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]morpholine
• 别名: 4-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1444578
• LogD (pH = 7.4): 1.1444579
• Log P: 1.1444579
• 摩尔折射率: 96.5825 cm^3
• 极化性: 27.620443 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -1.22
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 2