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

• ChemBase编号: 319633
• 分子式: C21H31N3O4S
• 平均质量: 421.55354
• 单一同位素质量: 421.20352749
• SMILES: N1(C(=O)CN(C(=O)CCSC)CC(C1)OCc1ccncc1)CC1CCOCC1
• Canonical SMILES: CSCCC(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C21H31N3O4S/c1-29-11-6-20(25)24-14-19(28-16-18-2-7-22-8-3-18)13-23(21(26)15-24)12-17-4-9-27-10-5-17/h2-3,7-8,17,19H,4-6,9-16H2,1H3
• InChIKey: DBSCCGLKCZAIJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(methylsulfanyl)propanoyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[3-(methylsulfanyl)propanoyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[3-(methylthio)propanoyl]-6-(4-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.445925
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25902647
• LogD (pH = 7.4): 0.3619231
• Log P: 0.36345407
• 摩尔折射率: 113.5346 cm^3
• 极化性: 44.324173 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.23
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7