2-(2-methoxyphenoxy)-N-{[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 649769
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: C(=O)(N1CC(CNC(=O)COc2c(OC)cccc2)CCC1)c1ocnc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)c1cnco1
• InChI: InChI=1S/C19H23N3O5/c1-25-15-6-2-3-7-16(15)26-12-18(23)21-9-14-5-4-8-22(11-14)19(24)17-10-20-13-27-17/h2-3,6-7,10,13-14H,4-5,8-9,11-12H2,1H3,(H,21,23)
• InChIKey: DJKJOFGRKUGLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-{[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-{[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2-methoxyphenoxy)-N-{[1-(1,3-oxazol-5-ylcarbonyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.396569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.02454477
• LogD (pH = 7.4): 0.024544891
• Log P: 0.024544932
• 摩尔折射率: 97.4868 cm^3
• 极化性: 37.236134 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.97
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7