1-(oxan-4-ylmethyl)-4-[2-(phenylsulfanyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 316358
• 分子式: C25H31N3O4S
• 平均质量: 469.59634
• 单一同位素质量: 469.20352749
• SMILES: N1(C(=O)CN(C(=O)CSc2ccccc2)CC(C1)OCc1ccncc1)CC1CCOCC1
• Canonical SMILES: O=C(N1CC(OCc2ccncc2)CN(C(=O)C1)CC1CCOCC1)CSc1ccccc1
• InChI: InChI=1S/C25H31N3O4S/c29-24-17-28(25(30)19-33-23-4-2-1-3-5-23)16-22(32-18-21-6-10-26-11-7-21)15-27(24)14-20-8-12-31-13-9-20/h1-7,10-11,20,22H,8-9,12-19H2
• InChIKey: PAPVPDOZMXPQBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.593634
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1923413
• LogD (pH = 7.4): 1.2952379
• Log P: 1.2967689
• 摩尔折射率: 128.8588 cm^3
• 极化性: 50.200348 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: 3.31
• LOG S: -2.07
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8