4-{2-[4-(methylsulfanyl)phenyl]acetyl}-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 857520
• 分子式: C26H33N3O4S
• 平均质量: 483.62292
• 单一同位素质量: 483.21917755
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C26H33N3O4S/c1-34-24-6-4-20(5-7-24)13-25(30)29-17-23(33-19-22-3-2-10-27-14-22)16-28(26(31)18-29)15-21-8-11-32-12-9-21/h2-7,10,14,21,23H,8-9,11-13,15-19H2,1H3
• InChIKey: HERXOVYELKBVRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.44551
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7077202
• LogD (pH = 7.4): 1.7670424
• Log P: 1.7678677
• 摩尔折射率: 133.9342 cm^3
• 极化性: 52.033962 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: 3.8
• LOG S: -3.24
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7