N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 745829
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(c(onc1C)C)CNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C20H27N3O4/c1-13-17(14(2)27-22-13)12-21-20(24)15-5-6-18(19(11-15)25-4)26-16-7-9-23(3)10-8-16/h5-6,11,16H,7-10,12H2,1-4H3,(H,21,24)
• InChIKey: HTZVIYCKSNHOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.81
• LOG S: -3.47
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): -1.6512936
• LogD (pH = 7.4): 0.10828783
• Log P: 1.1789758
• 摩尔折射率: 104.2064 cm^3
• 极化性: 39.16947 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
• Acid pKa: 14.478391
• 质子受体: 5
• 质子供体: 1