(1H-imidazol-2-ylmethyl)(methyl)({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)amine

• ChemBase编号: 773546
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C17H20N4OS/c1-12-15(10-21(2)11-16-18-8-9-19-16)20-17(22-12)13-4-6-14(23-3)7-5-13/h4-9H,10-11H2,1-3H3,(H,18,19)
• InChIKey: PDWNNBMTIQVPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl)({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl)({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• 别名: (1H-imidazol-2-ylmethyl)methyl({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)amine

理论计算性质

JChem

• Acid pKa: 12.618449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7425698
• LogD (pH = 7.4): 2.4394126
• Log P: 2.4697242
• 摩尔折射率: 104.6925 cm^3
• 极化性: 36.68961 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.28
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6