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

• ChemBase编号: 641758
• 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(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN1CCCC1c1nccs1
• InChI: InChI=1S/C20H23N3O3S/c1-13-16(12-23-9-4-5-17(23)20-21-8-10-27-20)22-19(26-13)15-7-6-14(24-2)11-18(15)25-3/h6-8,10-11,17H,4-5,9,12H2,1-3H3
• InChIKey: RDXKLIHJPDVZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• 别名: 2-(2,4-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): 1.9276292
• LogD (pH = 7.4): 2.87517
• Log P: 2.921181
• 摩尔折射率: 114.3999 cm^3
• 极化性: 40.766605 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: 2.46
• LOG S: -2.93
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4