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

• ChemBase编号: 516060
• 分子式: C23H24N2O2S
• 平均质量: 392.51386
• 单一同位素质量: 392.15584902
• SMILES: c1(nc(c(o1)C)CN(Cc1sc2c(c1)cccc2)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN(Cc1cc2c(s1)cccc2)C)C
• InChI: InChI=1S/C23H24N2O2S/c1-4-26-21-11-7-6-10-19(21)23-24-20(16(2)27-23)15-25(3)14-18-13-17-9-5-8-12-22(17)28-18/h5-13H,4,14-15H2,1-3H3
• InChIKey: VIUCNLWIWSJUBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9863613
• LogD (pH = 7.4): 4.668219
• Log P: 5.0944114
• 摩尔折射率: 123.9878 cm^3
• 极化性: 45.551197 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -5.22
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5