N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

• ChemBase编号: 833944
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: n1c(noc1CNC(=O)C(Oc1cc2c(cc1)CCCC2)CC)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C(Oc1ccc2c(c1)CCCC2)CC
• InChI: InChI=1S/C19H25N3O3S/c1-3-16(19(23)20-11-18-21-17(12-26-2)22-25-18)24-15-9-8-13-6-4-5-7-14(13)10-15/h8-10,16H,3-7,11-12H2,1-2H3,(H,20,23)
• InChIKey: JSTFVDJYFDOKEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

理论计算性质

JChem

• Acid pKa: 12.175684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9087203
• LogD (pH = 7.4): 3.9087136
• Log P: 3.9087203
• 摩尔折射率: 103.4851 cm^3
• 极化性: 39.36903 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.65
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8