4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(thiomorpholin-4-yl)butan-1-one

• ChemBase编号: 337400
• 分子式: C14H24N6O2S
• 平均质量: 340.44436
• 单一同位素质量: 340.16814504
• SMILES: c1(n(nnn1)CCCC(=O)N1CCSCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCSCC1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C14H24N6O2S/c21-14(19-6-10-23-11-7-19)2-1-3-20-13(15-16-17-20)12-18-4-8-22-9-5-18/h1-12H2
• InChIKey: SGLSMQJALYMSQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(thiomorpholin-4-yl)butan-1-one
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(thiomorpholin-4-yl)butan-1-one
• 别名: 4-{[1-(4-oxo-4-thiomorpholin-4-ylbutyl)-1H-tetrazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 极化性: 34.432 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.89425856
• LogD (pH = 7.4): -0.84664214
• Log P: -0.846
• 摩尔折射率: 102.9935 cm^3

Provided by Chembridge

• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.51