3-methoxy-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 473281
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1c(onc1C)C(NC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NC(c1onc(n1)C)C
• InChI: InChI=1S/C19H26N4O4/c1-12(19-21-13(2)22-27-19)20-18(24)14-5-6-16(17(11-14)25-4)26-15-7-9-23(3)10-8-15/h5-6,11-12,15H,7-10H2,1-4H3,(H,20,24)
• InChIKey: GZRUSZHYVHLYCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.334205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4787183
• LogD (pH = 7.4): 0.30670935
• Log P: 1.3776134
• 摩尔折射率: 102.0846 cm^3
• 极化性: 38.400047 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.77
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 6