N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase编号: 337424
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc3c4c([nH]c3cc2)CCCC4)C=C1
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H18N2O3S/c20-17(18-12-7-8-23(21,22)10-12)11-5-6-16-14(9-11)13-3-1-2-4-15(13)19-16/h5-9,12,19H,1-4,10H2,(H,18,20)
• InChIKey: HITOSEJLENGIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.913585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4589202
• LogD (pH = 7.4): 1.4589204
• Log P: 1.4589204
• 摩尔折射率: 89.0944 cm^3
• 极化性: 35.410625 Å^3
• 极化表面积: 79.03 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: 2
• Log P: 1.68
• LOG S: -3.04
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 2