2,2-dimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide

• ChemBase编号: 501167
• 分子式: C14H22N2O3S2
• 平均质量: 330.46608
• 单一同位素质量: 330.10718457
• SMILES: C1(C(C1)(C)C)(c1sccc1)C(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H22N2O3S2/c1-13(2)10-14(13,11-6-5-9-20-11)12(17)15-7-8-16(3)21(4,18)19/h5-6,9H,7-8,10H2,1-4H3,(H,15,17)
• InChIKey: OGCYFDSGJUTCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• 别名: 2,2-dimethyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}-1-(2-thienyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.132718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9035275
• LogD (pH = 7.4): 0.9035275
• Log P: 0.9035275
• 摩尔折射率: 83.1627 cm^3
• 极化性: 33.249306 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.94
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5