N-[2-(1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 373297
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: c1(nc(c(o1)C)CN1C(CCNC(=O)C)CCCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCCCC1CCNC(=O)C)C
• InChI: InChI=1S/C22H31N3O4/c1-15-20(14-25-12-6-5-7-17(25)10-11-23-16(2)26)24-22(29-15)19-9-8-18(27-3)13-21(19)28-4/h8-9,13,17H,5-7,10-12,14H2,1-4H3,(H,23,26)
• InChIKey: RHXNKIKJESRTCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.536786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.599707
• LogD (pH = 7.4): 1.1609112
• Log P: 1.8389506
• 摩尔折射率: 122.0368 cm^3
• 极化性: 43.807667 Å^3
• 极化表面积: 76.83 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: 2.14
• LOG S: -2.6
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6