1-{5-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 541630
• 分子式: C14H19NO4S
• 平均质量: 297.36996
• 单一同位素质量: 297.10347909
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C14H19NO4S/c1-10(17)11-3-4-12(20-11)13(18)15-7-2-5-14(19,9-16)6-8-15/h3-4,16,19H,2,5-9H2,1H3
• InChIKey: KRTAXYIHTVGJLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: -0.57
• LOG S: -0.88
• 极化表面积: 77.84 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.778557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0567045
• LogD (pH = 7.4): -0.056704663
• Log P: -0.05670448
• 摩尔折射率: 76.5574 cm^3
• 极化性: 29.082428 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3