(1-benzothiophen-2-ylmethyl)({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 391389
• 分子式: C23H24N2O3S
• 平均质量: 408.51326
• 单一同位素质量: 408.15076364
• SMILES: c1(nc(c(o1)C)CN(Cc1sc2c(c1)cccc2)C)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN(Cc1cc2c(s1)cccc2)C)C
• InChI: InChI=1S/C23H24N2O3S/c1-15-19(14-25(2)13-17-12-16-8-5-6-11-21(16)29-17)24-23(28-15)18-9-7-10-20(26-3)22(18)27-4/h5-12H,13-14H2,1-4H3
• InChIKey: LMECUXSLEWGIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (1-benzothien-2-ylmethyl){[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4744394
• LogD (pH = 7.4): 4.1554155
• Log P: 4.579932
• 摩尔折射率: 125.7024 cm^3
• 极化性: 46.206432 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: 4.17
• LOG S: -4.49
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5