1-methyl-4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-diazepane

• ChemBase编号: 863828
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCN(CCC1)C
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCCN(CC1)C)C
• InChI: InChI=1S/C18H25N3OS/c1-14-17(13-21-10-4-9-20(2)11-12-21)19-18(22-14)15-5-7-16(23-3)8-6-15/h5-8H,4,9-13H2,1-3H3
• InChIKey: OUAZGUADMOBHRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41871586
• LogD (pH = 7.4): 1.2860924
• Log P: 2.697634
• 摩尔折射率: 108.7136 cm^3
• 极化性: 38.461815 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.27
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4