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

• ChemBase编号: 571016
• 分子式: C23H25N3O4S
• 平均质量: 439.5273
• 单一同位素质量: 439.1565773
• SMILES: n1c(oc(c1CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2)c1cccs1
• InChI: InChI=1S/C23H25N3O4S/c1-15-18(25-23(30-15)21-5-3-9-31-21)13-26-8-2-4-16(12-26)11-24-22(27)17-6-7-19-20(10-17)29-14-28-19/h3,5-7,9-10,16H,2,4,8,11-14H2,1H3,(H,24,27)
• InChIKey: YBGLOZQKOAYDAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.616134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9609656
• LogD (pH = 7.4): 2.5969298
• Log P: 2.9490752
• 摩尔折射率: 127.9113 cm^3
• 极化性: 45.625633 Å^3
• 极化表面积: 76.83 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: 1
• Log P: 3.23
• LOG S: -4.8
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6