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

• ChemBase编号: 390344
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(N1CC(OCC1)CCCC(C)C)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C18H25N5O2/c1-13(2)6-5-7-14-12-23(10-11-25-14)18(24)16-9-4-3-8-15(16)17-19-21-22-20-17/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3,(H,19,20,21,22)
• InChIKey: FIBHBVDQFUMEDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.133196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.703647
• LogD (pH = 7.4): 1.290647
• Log P: 2.8931203
• 摩尔折射率: 108.6609 cm^3
• 极化性: 36.88721 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.18
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6