N-methyl-3-(N-methylmethanesulfonamido)-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 545731
• 分子式: C12H20N2O3S2
• 平均质量: 304.4288
• 单一同位素质量: 304.09153451
• SMILES: S(=O)(=O)(N(CCC(=O)N(Cc1c(ccs1)C)C)C)C
• Canonical SMILES: O=C(N(Cc1sccc1C)C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H20N2O3S2/c1-10-6-8-18-11(10)9-13(2)12(15)5-7-14(3)19(4,16)17/h6,8H,5,7,9H2,1-4H3
• InChIKey: IYQUGXBZIFEXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(N-methylmethanesulfonamido)-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(N-methylmethanesulfonamido)-N-[(3-methylthiophen-2-yl)methyl]propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-(methylsulfonyl)-N~1~-[(3-methyl-2-thienyl)methyl]-beta-alaninamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41828403
• LogD (pH = 7.4): 0.41828406
• Log P: 0.41828406
• 摩尔折射率: 76.8036 cm^3
• 极化性: 30.223757 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 1.09
• LOG S: -2.35
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5