1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 835088
• 分子式: C23H26N2O4S
• 平均质量: 426.52854
• 单一同位素质量: 426.16132832
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)c2sccc2)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCCC(C1)C(=O)c1cccs1)C
• InChI: InChI=1S/C23H26N2O4S/c1-15-18(24-23(29-15)17-8-4-9-19(27-2)22(17)28-3)14-25-11-5-7-16(13-25)21(26)20-10-6-12-30-20/h4,6,8-10,12,16H,5,7,11,13-14H2,1-3H3
• InChIKey: VLCMVIXDWHHXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• 别名: (1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.351892
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3576624
• LogD (pH = 7.4): 3.6307375
• Log P: 3.7431335
• 摩尔折射率: 126.9005 cm^3
• 极化性: 45.39765 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 3.31
• LOG S: -3.44
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5