6-(4-methanesulfonylphenyl)-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase编号: 506538
• 分子式: C20H19NO3S
• 平均质量: 353.43476
• 单一同位素质量: 353.10856447
• SMILES: n1(c2c(c3c1ccc(c3)c1ccc(S(=O)(=O)C)cc1)CCCC2=O)C
• Canonical SMILES: O=C1CCCc2c1n(C)c1c2cc(cc1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H19NO3S/c1-21-18-11-8-14(13-6-9-15(10-7-13)25(2,23)24)12-17(18)16-4-3-5-19(22)20(16)21/h6-12H,3-5H2,1-2H3
• InChIKey: NLLWZXAAGCIRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methanesulfonylphenyl)-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC传统名: 6-(4-methanesulfonylphenyl)-9-methyl-3,4-dihydro-2H-carbazol-1-one
• 别名: 9-methyl-6-[4-(methylsulfonyl)phenyl]-2,3,4,9-tetrahydro-1H-carbazol-1-one

理论计算性质

JChem

• Acid pKa: 17.079596
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0110977
• LogD (pH = 7.4): 3.0110977
• Log P: 3.0110977
• 摩尔折射率: 99.3272 cm^3
• 极化性: 40.944473 Å^3
• 极化表面积: 56.14 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: 0
• Log P: 2.49
• LOG S: -3.9
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 2