[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol

• ChemBase编号: 509565
• 分子式: C14H17NO2S
• 平均质量: 263.35528
• 单一同位素质量: 263.09799979
• SMILES: c1(C(=O)N2C(C=CC2)CO)sc2c(c1)CCCC2
• Canonical SMILES: OCC1C=CCN1C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C14H17NO2S/c16-9-11-5-3-7-15(11)14(17)13-8-10-4-1-2-6-12(10)18-13/h3,5,8,11,16H,1-2,4,6-7,9H2
• InChIKey: OQOJIRSNBDIMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol
• IUPAC传统名: [1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,5-dihydropyrrol-2-yl]methanol
• 别名: [1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.052147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.494169
• LogD (pH = 7.4): 2.494169
• Log P: 2.494169
• 摩尔折射率: 73.5521 cm^3
• 极化性: 27.182579 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.59
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2