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

• ChemBase编号: 466505
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c(s2)cccc3)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCCC1c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C24H25N3O3S/c1-15-18(25-23(30-15)16-8-6-11-20(28-2)22(16)29-3)14-27-13-7-10-19(27)24-26-17-9-4-5-12-21(17)31-24/h4-6,8-9,11-12,19H,7,10,13-14H2,1-3H3
• InChIKey: SXTPNIZXXUYGIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.937584
• LogD (pH = 7.4): 4.2697597
• Log P: 4.402614
• 摩尔折射率: 130.2622 cm^3
• 极化性: 48.28308 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: 3.7
• LOG S: -4.21
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4