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

• ChemBase编号: 458461
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC(=O)NCC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCNC(=O)CC1)C
• InChI: InChI=1S/C17H21N3O2S/c1-12-15(11-20-9-7-16(21)18-8-10-20)19-17(22-12)13-3-5-14(23-2)6-4-13/h3-6H,7-11H2,1-2H3,(H,18,21)
• InChIKey: GGXMXESYLVLDPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.041398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.036115065
• LogD (pH = 7.4): 1.5331923
• Log P: 1.7507591
• 摩尔折射率: 103.332 cm^3
• 极化性: 36.283485 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 1.55
• LOG S: -2.94
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4