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

• ChemBase编号: 836083
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: c1(nc(c(o1)C)CN(Cc1sc2c(c1)cccc2)C)c1cocc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cocc1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H18N2O2S/c1-13-17(20-19(23-13)15-7-8-22-12-15)11-21(2)10-16-9-14-5-3-4-6-18(14)24-16/h3-9,12H,10-11H2,1-2H3
• InChIKey: QKYKMFAVQOBMOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9303439
• LogD (pH = 7.4): 3.6112108
• Log P: 4.03552
• 摩尔折射率: 105.2894 cm^3
• 极化性: 38.035954 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: 4.18
• LOG S: -3.75
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5