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

• ChemBase编号: 474056
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: N1(C(=O)COC)CCN(Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H24N2O2S/c1-20-13-16(19)18-9-3-8-17(10-11-18)12-14-4-6-15(21-2)7-5-14/h4-7H,3,8-13H2,1-2H3
• InChIKey: MQEHFKVEDWULIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-4-[4-(methylthio)benzyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39739817
• LogD (pH = 7.4): 1.198999
• Log P: 1.5027119
• 摩尔折射率: 88.9997 cm^3
• 极化性: 34.479847 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5