1-{2-[5-(1,4-oxazepane-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-(propan-2-yloxy)ethan-1-one

• ChemBase编号: 327039
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: c1(sc(C2N(C(=O)COC(C)C)CCC2)cc1)C(=O)N1CCCOCC1
• Canonical SMILES: CC(OCC(=O)N1CCCC1c1ccc(s1)C(=O)N1CCOCCC1)C
• InChI: InChI=1S/C19H28N2O4S/c1-14(2)25-13-18(22)21-9-3-5-15(21)16-6-7-17(26-16)19(23)20-8-4-11-24-12-10-20/h6-7,14-15H,3-5,8-13H2,1-2H3
• InChIKey: XMWHFBYZKMHYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(1,4-oxazepane-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 2-isopropoxy-1-{2-[5-(1,4-oxazepane-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethanone
• 别名: 4-({5-[1-(isopropoxyacetyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 19.728748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3911353
• LogD (pH = 7.4): 1.3911355
• Log P: 1.3911355
• 摩尔折射率: 101.1896 cm^3
• 极化性: 38.81195 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 0.42
• LOG S: -2.33
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5