2-{5-[morpholin-4-yl(phenyl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 448219
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(n(nnn1)CC(=O)N1CCOCC1)C(N1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)Cn1nnnc1C(c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C18H24N6O3/c25-16(22-6-10-26-11-7-22)14-24-18(19-20-21-24)17(15-4-2-1-3-5-15)23-8-12-27-13-9-23/h1-5,17H,6-14H2
• InChIKey: IRWDHYDRPOURDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[morpholin-4-yl(phenyl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{5-[morpholin-4-yl(phenyl)methyl]-1,2,3,4-tetrazol-1-yl}-1-(morpholin-4-yl)ethanone
• 别名: 4-[{1-[2-(4-morpholinyl)-2-oxoethyl]-1H-tetrazol-5-yl}(phenyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.034591354
• LogD (pH = 7.4): -0.015157234
• Log P: -0.014903748
• 摩尔折射率: 111.6114 cm^3
• 极化性: 37.954315 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.43
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5