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

• ChemBase编号: 527316
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)CC(c2ccccc2)(C)C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C19H27N5O3/c1-19(2,15-7-5-4-6-8-15)13-17(25)23-9-12-27-16(14-23)18-20-21-22-24(18)10-11-26-3/h4-8,16H,9-14H2,1-3H3
• InChIKey: UQEIHNNJPXAUAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-3-methyl-3-phenylbutan-1-one
• IUPAC传统名: 1-{2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-3-methyl-3-phenylbutan-1-one
• 别名: 2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]-4-(3-methyl-3-phenylbutanoyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4066241
• LogD (pH = 7.4): 1.4066243
• Log P: 1.4066243
• 摩尔折射率: 113.8854 cm^3
• 极化性: 38.901134 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.41
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7