N-[2-(N-methylmethanesulfonamido)ethyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 670985
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N(CCNC(=O)C1(Nc2ccc(cc2)C)CCCC1)C)C
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H27N3O3S/c1-14-6-8-15(9-7-14)19-17(10-4-5-11-17)16(21)18-12-13-20(2)24(3,22)23/h6-9,19H,4-5,10-13H2,1-3H3,(H,18,21)
• InChIKey: UKKKIPNCFPYHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3189535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.17717
• LogD (pH = 7.4): 1.1775835
• Log P: 1.1775888
• 摩尔折射率: 96.4408 cm^3
• 极化性: 37.45682 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.99
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6