4-(5-propylthiophene-3-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 496844
• 分子式: C13H19NO3S
• 平均质量: 269.35986
• 单一同位素质量: 269.10856447
• SMILES: c1(C(=O)N2CC(O)COCC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C13H19NO3S/c1-2-3-12-6-10(9-18-12)13(16)14-4-5-17-8-11(15)7-14/h6,9,11,15H,2-5,7-8H2,1H3
• InChIKey: TVBWGINXCQBJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-propylthiophene-3-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(5-propylthiophene-3-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-[(5-propyl-3-thienyl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7378429
• LogD (pH = 7.4): 1.7378428
• Log P: 1.7378429
• 摩尔折射率: 71.2539 cm^3
• 极化性: 27.11594 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.92
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3