2-[(1-acetylpiperidin-4-yl)oxy]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxybenzamide

• ChemBase编号: 378169
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: c1(c(onc1C)C)CNC(=O)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1c(C)noc1C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H27N3O5/c1-13-19(14(2)29-23-13)12-22-21(26)18-11-17(27-4)5-6-20(18)28-16-7-9-24(10-8-16)15(3)25/h5-6,11,16H,7-10,12H2,1-4H3,(H,22,26)
• InChIKey: HRLVRIXLLWSABQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4058273
• LogD (pH = 7.4): 0.40586928
• Log P: 0.4058701
• 摩尔折射率: 108.4776 cm^3
• 极化性: 40.736034 Å^3
• 极化表面积: 93.9 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: 1.01
• LOG S: -2.99
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6