2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

• ChemBase编号: 612804
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: O=C(CC1C=CS(=O)(=O)C1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C19H22N2O3S/c22-19(10-14-7-8-25(23,24)12-14)20-11-13-5-6-18-16(9-13)15-3-1-2-4-17(15)21-18/h5-9,14,21H,1-4,10-12H2,(H,20,22)
• InChIKey: FDUYBFFRDWGITP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.743473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4422835
• LogD (pH = 7.4): 1.4422836
• Log P: 1.4422836
• 摩尔折射率: 98.5982 cm^3
• 极化性: 39.304043 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 4