N-[(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 744993
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: n1c(noc1COC)CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: COCc1onc(n1)CN1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O5/c1-25-11-18-21-17(22-28-18)10-23-6-2-3-13(9-23)8-20-19(24)14-4-5-15-16(7-14)27-12-26-15/h4-5,7,13H,2-3,6,8-12H2,1H3,(H,20,24)
• InChIKey: MLYIAEPOGPVQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616134
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.57475823
• LogD (pH = 7.4): 1.1603254
• Log P: 1.1764168
• 摩尔折射率: 101.6038 cm^3
• 极化性: 38.486763 Å^3
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.57
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 7