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

• ChemBase编号: 346515
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCCNCC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCNCCC1)C
• InChI: InChI=1S/C17H23N3OS/c1-13-16(12-20-10-3-8-18-9-11-20)19-17(21-13)14-4-6-15(22-2)7-5-14/h4-7,18H,3,8-12H2,1-2H3
• InChIKey: FLFUXCLOHNTAEL-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-diazepane
• IUPAC传统名: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-diazepane
• 别名: 1-({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: 1
• LogD (pH = 5.5): -1.5046167
• LogD (pH = 7.4): -0.21961576
• Log P: 2.314586
• 摩尔折射率: 103.4189 cm^3
• 极化性: 36.616825 Å^3
• 极化表面积: 41.3 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: 3.14
• LOG S: -3.19
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 4