4-[(1-acetylpiperidin-4-yl)oxy]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methoxybenzamide

• ChemBase编号: 369119
• 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)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C21H27N3O5/c1-13-18(14(2)29-23-13)12-22-21(26)16-5-6-19(20(11-16)27-4)28-17-7-9-24(10-8-17)15(3)25/h5-6,11,17H,7-10,12H2,1-4H3,(H,22,26)
• InChIKey: ZPWGNOLKSPGDHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.47839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40582722
• LogD (pH = 7.4): 0.40586954
• Log P: 0.4058701
• 摩尔折射率: 108.4776 cm^3
• 极化性: 40.735752 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: 1.22
• LOG S: -3.17
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6