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

• ChemBase编号: 715156
• 分子式: C25H30N2O3S
• 平均质量: 438.5823
• 单一同位素质量: 438.19771383
• SMILES: c1(nc(c(o1)C)CN1CCC(Sc2cc(ccc2)C)CC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCC(CC1)Sc1cccc(c1)C)C
• InChI: InChI=1S/C25H30N2O3S/c1-17-7-5-8-20(15-17)31-19-11-13-27(14-12-19)16-22-18(2)30-25(26-22)21-9-6-10-23(28-3)24(21)29-4/h5-10,15,19H,11-14,16H2,1-4H3
• InChIKey: CEAQJXQCGOGBRZ-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}-4-[(3-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3-methylphenyl)sulfanyl]piperidine
• 别名: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3690412
• LogD (pH = 7.4): 4.0858884
• Log P: 4.59096
• 摩尔折射率: 137.3851 cm^3
• 极化性: 49.64545 Å^3
• 极化表面积: 47.73 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: 0
• Log P: 4.21
• LOG S: -4.99
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5