2-(5-acetylthiophen-3-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 722302
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H26N2O4S/c1-14(21)16-8-15(10-25-16)9-17(22)20-6-7-24-13-18(23,12-20)11-19-4-2-3-5-19/h8,10,23H,2-7,9,11-13H2,1H3
• InChIKey: NLMWRENMDSEEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 1-(4-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.255109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0218875
• LogD (pH = 7.4): -1.4722743
• Log P: 0.22130783
• 摩尔折射率: 96.7606 cm^3
• 极化性: 37.47345 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -3.03
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5