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

• ChemBase编号: 487734
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(onc(c1)CC)CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O4/c1-2-16-9-17(27-22-16)12-23-7-3-4-14(11-23)10-21-20(24)15-5-6-18-19(8-15)26-13-25-18/h5-6,8-9,14H,2-4,7,10-13H2,1H3,(H,21,24)
• InChIKey: LLKMGXKMZZWQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({1-[(3-ethylisoxazol-5-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29106015
• LogD (pH = 7.4): 1.4516906
• Log P: 2.040685
• 摩尔折射率: 101.1208 cm^3
• 极化性: 38.523067 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: 1.38
• LOG S: -3.09
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6