N-{3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-4,5-dimethylthiophen-2-yl}-2-methylpropanamide

• ChemBase编号: 834809
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: c1(c(sc(c1C)C)NC(=O)C(C)C)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1c(NC(=O)C(C)C)sc(c1C)C
• InChI: InChI=1S/C18H28N2O4S/c1-11(2)15(22)19-16-14(12(3)13(4)25-16)17(23)20-8-5-6-18(24,10-21)7-9-20/h11,21,24H,5-10H2,1-4H3,(H,19,22)
• InChIKey: NWAAIMGFXQYEIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-4,5-dimethylthiophen-2-yl}-2-methylpropanamide
• IUPAC传统名: N-{3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-4,5-dimethylthiophen-2-yl}-2-methylpropanamide
• 别名: N-(3-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]carbonyl}-4,5-dimethyl-2-thienyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 10.414073
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5772748
• LogD (pH = 7.4): 2.5768805
• Log P: 2.5772798
• 摩尔折射率: 99.9082 cm^3
• 极化性: 37.391537 Å^3
• 极化表面积: 89.87 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: 3
• Log P: 1.72
• LOG S: -3.36
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4