2-(1-ethylpiperidin-4-yl)-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 817797
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1c(cc(o1)CNC(=O)CC1CCN(CC1)CC)c1cc(OC)ccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1onc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O3/c1-3-23-9-7-15(8-10-23)11-20(24)21-14-18-13-19(22-26-18)16-5-4-6-17(12-16)25-2/h4-6,12-13,15H,3,7-11,14H2,1-2H3,(H,21,24)
• InChIKey: VSPOZJKJCNAUGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.887374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1145605
• LogD (pH = 7.4): 0.45569497
• Log P: 2.109847
• 摩尔折射率: 101.5721 cm^3
• 极化性: 40.199368 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.98
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7