2-(2,3-dimethoxyphenyl)-5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole

• ChemBase编号: 363587
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(nc(c(o1)C)CN1C(c2nccs2)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc(c(o1)C)CN1CCCC1c1nccs1
• InChI: InChI=1S/C20H23N3O3S/c1-13-15(12-23-10-5-7-16(23)20-21-9-11-27-20)22-19(26-13)14-6-4-8-17(24-2)18(14)25-3/h4,6,8-9,11,16H,5,7,10,12H2,1-3H3
• InChIKey: AIFXBYOVHUDIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• 别名: 2-(2,3-dimethoxyphenyl)-5-methyl-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9241877
• LogD (pH = 7.4): 2.8747826
• Log P: 2.921181
• 摩尔折射率: 114.3999 cm^3
• 极化性: 40.77107 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.89
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4