4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 854940
• 分子式: C14H19NO3S
• 平均质量: 281.37056
• 单一同位素质量: 281.10856447
• SMILES: c1(C(=O)N2CC(O)COCC2)scc2c1CCCC2
• Canonical SMILES: OC1COCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C14H19NO3S/c16-11-7-15(5-6-18-8-11)14(17)13-12-4-2-1-3-10(12)9-19-13/h9,11,16H,1-8H2
• InChIKey: XCGIPPRRRMMYNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7875384
• LogD (pH = 7.4): 1.7875383
• Log P: 1.7875384
• 摩尔折射率: 74.3389 cm^3
• 极化性: 28.153505 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.32
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1