1-{5-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 766212
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H24N2O4S/c1-13(20)14-4-5-15(24-14)16(21)19-8-9-23-12-17(22,11-19)10-18-6-2-3-7-18/h4-5,22H,2-3,6-12H2,1H3
• InChIKey: FLQZJGOIFMTTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3407989
• LogD (pH = 7.4): -0.5688519
• Log P: 0.37358186
• 摩尔折射率: 92.4933 cm^3
• 极化性: 35.45313 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.247347

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.5
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4