N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 418765
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: C(=O)(N1CC(O)COCC1)Nc1ccc(SCc2occc2)cc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C17H20N2O4S/c20-14-10-19(7-9-22-11-14)17(21)18-13-3-5-16(6-4-13)24-12-15-2-1-8-23-15/h1-6,8,14,20H,7,9-12H2,(H,18,21)
• InChIKey: LANNYVOPBDKKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-{4-[(2-furylmethyl)thio]phenyl}-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.317249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6291789
• LogD (pH = 7.4): 1.6291784
• Log P: 1.6291789
• 摩尔折射率: 94.3937 cm^3
• 极化性: 35.669106 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.35
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4