5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-one

• ChemBase编号: 701572
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: n1c(onc1CSC)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CSCc1noc(n1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O4S/c1-19(8-13-3-4-14-15(7-13)25-12-24-14)6-5-18(23)22(11-19)9-17-20-16(10-27-2)21-26-17/h3-4,7H,5-6,8-12H2,1-2H3
• InChIKey: RVPXCIBGPYTQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9496336
• LogD (pH = 7.4): 2.9496336
• Log P: 2.9496336
• 摩尔折射率: 102.7485 cm^3
• 极化性: 39.503105 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.68
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6