(4-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 787106
• 分子式: C16H23NO3S
• 平均质量: 309.42372
• 单一同位素质量: 309.1398646
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C16H23NO3S/c18-10-12-9-17(6-7-20-11-12)16(19)15-8-13-4-2-1-3-5-14(13)21-15/h8,12,18H,1-7,9-11H2
• InChIKey: UWIMOQPGEORMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1,4-oxazepan-6-yl)methanol
• 别名: [4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3585653
• LogD (pH = 7.4): 2.3585653
• Log P: 2.3585653
• 摩尔折射率: 83.7652 cm^3
• 极化性: 31.819162 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.1
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2