6-(benzyloxy)-4-[3-(methylsulfanyl)propanoyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 322434
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: N1(C(=O)CN(C(=O)CCSC)CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: CSCCC(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O3S/c1-29-11-9-21(26)25-15-20(28-17-18-6-3-2-4-7-18)14-24(22(27)16-25)13-19-8-5-10-23-12-19/h2-8,10,12,20H,9,11,13-17H2,1H3
• InChIKey: IEAVVOGLIZCKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[3-(methylsulfanyl)propanoyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[3-(methylsulfanyl)propanoyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[3-(methylthio)propanoyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400782
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.593868
• LogD (pH = 7.4): 1.6651307
• Log P: 1.6661403
• 摩尔折射率: 114.8537 cm^3
• 极化性: 44.716686 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -2.1
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7