12-(6-hydroxy-1,4-oxazepane-4-carbonyl)-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase编号: 665003
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1CC(O)COCC1)cc3
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccc2c(c1)c1CCNC(=O)c1s2
• InChI: InChI=1S/C17H18N2O4S/c20-11-8-19(5-6-23-9-11)17(22)10-1-2-14-13(7-10)12-3-4-18-16(21)15(12)24-14/h1-2,7,11,20H,3-6,8-9H2,(H,18,21)
• InChIKey: LEIFXDNYTNKPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(6-hydroxy-1,4-oxazepane-4-carbonyl)-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• IUPAC传统名: 12-(6-hydroxy-1,4-oxazepane-4-carbonyl)-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• 别名: 6-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 13.775066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54507184
• LogD (pH = 7.4): 0.5450718
• Log P: 0.54507196
• 摩尔折射率: 90.3757 cm^3
• 极化性: 34.967514 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.95
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 1