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

• ChemBase编号: 513532
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: c1(C(=O)N2CC(CNC(=O)COc3c(OC)cccc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C22H29N3O5/c1-15(2)17-11-20(30-24-17)22(27)25-10-6-7-16(13-25)12-23-21(26)14-29-19-9-5-4-8-18(19)28-3/h4-5,8-9,11,15-16H,6-7,10,12-14H2,1-3H3,(H,23,26)
• InChIKey: CJPADKAQMOEAQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.387849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8220906
• LogD (pH = 7.4): 1.8220912
• Log P: 1.8220912
• 摩尔折射率: 112.0123 cm^3
• 极化性: 42.657017 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.29
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6