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

• ChemBase编号: 674689
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: n1c(oc(c1CN(Cc1sc2c(c1)cccc2)C)C)c1oc(cc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(o1)C)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C20H20N2O2S/c1-13-8-9-18(23-13)20-21-17(14(2)24-20)12-22(3)11-16-10-15-6-4-5-7-19(15)25-16/h4-10H,11-12H2,1-3H3
• InChIKey: UPRIVYGKIMVFTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.079906
• LogD (pH = 7.4): 3.7501097
• Log P: 4.1550827
• 摩尔折射率: 110.3166 cm^3
• 极化性: 39.807243 Å^3
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.74
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5