N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]methanesulfonamide

• ChemBase编号: 768653
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c1([nH]c2c(c1C)cc(cc2CNS(=O)(=O)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNS(=O)(=O)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C18H20N2O2S/c1-12-9-15(11-19-23(3,21)22)18-16(10-12)13(2)17(20-18)14-7-5-4-6-8-14/h4-10,19-20H,11H2,1-3H3
• InChIKey: VMBASKYOPXZFMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]methanesulfonamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]methanesulfonamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.240286
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1057303
• LogD (pH = 7.4): 3.1056755
• Log P: 3.105731
• 摩尔折射率: 93.7588 cm^3
• 极化性: 39.03777 Å^3
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.65
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3