N-{[4-(methylsulfanyl)phenyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 837893
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c1(n(nnn1)CCC(=O)NCc1ccc(SC)cc1)CN1CCOCC1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H24N6O2S/c1-26-15-4-2-14(3-5-15)12-18-17(24)6-7-23-16(19-20-21-23)13-22-8-10-25-11-9-22/h2-5H,6-13H2,1H3,(H,18,24)
• InChIKey: ZBGQZVHIECHPGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(methylsulfanyl)phenyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-{[4-(methylsulfanyl)phenyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-[4-(methylthio)benzyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.192806
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58155143
• LogD (pH = 7.4): 0.63250434
• Log P: 0.6331942
• 摩尔折射率: 115.3532 cm^3
• 极化性: 39.16625 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.88
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7