N-cyclopropyl-2-methanesulfonamido-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 580208
• 分子式: C13H20N2O3S2
• 平均质量: 316.4395
• 单一同位素质量: 316.09153451
• SMILES: S(=O)(=O)(NC(C(=O)N(C1CC1)Cc1sc(cc1)C)C)C
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(s1)C)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C13H20N2O3S2/c1-9-4-7-12(19-9)8-15(11-5-6-11)13(16)10(2)14-20(3,17)18/h4,7,10-11,14H,5-6,8H2,1-3H3
• InChIKey: XUFSWRGMLCYPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-methanesulfonamido-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-cyclopropyl-2-methanesulfonamido-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: N~1~-cyclopropyl-N~2~-(methylsulfonyl)-N~1~-[(5-methyl-2-thienyl)methyl]alaninamide

理论计算性质

JChem

• Acid pKa: 10.128559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1243544
• LogD (pH = 7.4): 1.1236453
• Log P: 1.1243634
• 摩尔折射率: 78.9277 cm^3
• 极化性: 31.343405 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: 0.95
• LOG S: -2.32
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5