2-{[2-(6-hydroxy-1,4-oxazepane-4-carbonyl)phenyl]sulfanyl}-1-phenylethan-1-one

• ChemBase编号: 357876
• 分子式: C20H21NO4S
• 平均质量: 371.45004
• 单一同位素质量: 371.11912916
• SMILES: C(=O)(N1CC(O)COCC1)c1c(SCC(=O)c2ccccc2)cccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccccc1SCC(=O)c1ccccc1
• InChI: InChI=1S/C20H21NO4S/c22-16-12-21(10-11-25-13-16)20(24)17-8-4-5-9-19(17)26-14-18(23)15-6-2-1-3-7-15/h1-9,16,22H,10-14H2
• InChIKey: GBUZWYVSYUNKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(6-hydroxy-1,4-oxazepane-4-carbonyl)phenyl]sulfanyl}-1-phenylethan-1-one
• IUPAC传统名: 2-{[2-(6-hydroxy-1,4-oxazepane-4-carbonyl)phenyl]sulfanyl}-1-phenylethanone
• 别名: 2-({2-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]phenyl}thio)-1-phenylethanone

理论计算性质

JChem

• Acid pKa: 14.052127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9715084
• LogD (pH = 7.4): 1.9715084
• Log P: 1.9715085
• 摩尔折射率: 102.775 cm^3
• 极化性: 39.336216 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.77
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5