1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 771055
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1nn(cn1)CCCC(=O)N1CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C17H23N5O3/c1-24-15-6-4-14(5-7-15)11-16-12-21(9-10-25-16)17(23)3-2-8-22-13-18-19-20-22/h4-7,13,16H,2-3,8-12H2,1H3
• InChIKey: SYNYBMSELJQPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 2-(4-methoxybenzyl)-4-[4-(1H-tetrazol-1-yl)butanoyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.69350785
• LogD (pH = 7.4): 0.69350815
• Log P: 0.69350815
• 摩尔折射率: 105.2647 cm^3
• 极化性: 35.298172 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: 1.44
• LOG S: -2.95
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7