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

• ChemBase编号: 327972
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C20H27N3O4/c1-14(17-9-12-26-21-17)23(3)20(24)15-5-6-18(19(13-15)25-4)27-16-7-10-22(2)11-8-16/h5-6,9,12-14,16H,7-8,10-11H2,1-4H3
• InChIKey: ACBQKMFARLNXIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.107599
• LogD (pH = 7.4): 0.6520478
• Log P: 1.7219565
• 摩尔折射率: 103.3336 cm^3
• 极化性: 39.32311 Å^3
• 极化表面积: 68.04 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: 0
• Log P: 0.87
• LOG S: -1.83
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5