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

• ChemBase编号: 616189
• 分子式: C18H26N6O2S
• 平均质量: 390.50304
• 单一同位素质量: 390.1837951
• SMILES: c1(n(nnn1)CCCC(=O)NCc1cc(SC)ccc1)CN1CCOCC1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H26N6O2S/c1-27-16-5-2-4-15(12-16)13-19-18(25)6-3-7-24-17(20-21-22-24)14-23-8-10-26-11-9-23/h2,4-5,12H,3,6-11,13-14H2,1H3,(H,19,25)
• InChIKey: NTTMTVJBGJJGFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1767645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.87359697
• LogD (pH = 7.4): 0.92121327
• Log P: 0.92185545
• 摩尔折射率: 120.1082 cm^3
• 极化性: 41.002377 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.28
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8