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

• ChemBase编号: 842110
• 分子式: C23H22N2O3S
• 平均质量: 406.49738
• 单一同位素质量: 406.13511357
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C23H22N2O3S/c1-15-20(14-25(2)13-19-12-18-6-4-5-7-21(18)29-19)24-22(28-15)16-8-10-17(11-9-16)23(26)27-3/h4-12H,13-14H2,1-3H3
• InChIKey: KOFFUDWHEWXUGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.781346
• LogD (pH = 7.4): 4.466393
• Log P: 4.8987517
• 摩尔折射率: 124.8013 cm^3
• 极化性: 45.58227 Å^3
• 极化表面积: 55.57 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: 5.0
• LOG S: -5.34
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6