N-[2-({4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}amino)ethyl]methanesulfonamide

• ChemBase编号: 648391
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: S(=O)(=O)(NCCNc1nc2c(cc3c(c2)CCC3)c(c1)C)C
• Canonical SMILES: Cc1cc(NCCNS(=O)(=O)C)nc2c1cc1CCCc1c2
• InChI: InChI=1S/C16H21N3O2S/c1-11-8-16(17-6-7-18-22(2,20)21)19-15-10-13-5-3-4-12(13)9-14(11)15/h8-10,18H,3-7H2,1-2H3,(H,17,19)
• InChIKey: WYXMHNYUNWRKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}amino)ethyl]methanesulfonamide
• IUPAC传统名: N-[2-({4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}amino)ethyl]methanesulfonamide
• 别名: N-{2-[(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.483255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.758703
• LogD (pH = 7.4): 2.025786
• Log P: 2.2361448
• 摩尔折射率: 89.4036 cm^3
• 极化性: 35.30563 Å^3
• 极化表面积: 71.09 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: 3.37
• LOG S: -4.41
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4