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

• ChemBase编号: 695812
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCN(C(=O)C)CCC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCCN(CC1)C(=O)C)C
• InChI: InChI=1S/C19H25N3O2S/c1-14-18(13-21-9-4-10-22(12-11-21)15(2)23)20-19(24-14)16-5-7-17(25-3)8-6-16/h5-8H,4,9-13H2,1-3H3
• InChIKey: JDIPQBTVUSRXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-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): 0.43191013
• LogD (pH = 7.4): 1.7838974
• Log P: 1.9245282
• 摩尔折射率: 112.9848 cm^3
• 极化性: 39.967304 Å^3
• 极化表面积: 49.58 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: 2.94
• LOG S: -4.33
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4