N-methyl-N-[(5-{[methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amino]methyl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 661515
• 分子式: C18H26N2O3S2
• 平均质量: 382.54064
• 单一同位素质量: 382.1384847
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(CCSc1ccc(cc1)C)C)C)C
• Canonical SMILES: CN(Cc1ccc(o1)CN(S(=O)(=O)C)C)CCSc1ccc(cc1)C
• InChI: InChI=1S/C18H26N2O3S2/c1-15-5-9-18(10-6-15)24-12-11-19(2)13-16-7-8-17(23-16)14-20(3)25(4,21)22/h5-10H,11-14H2,1-4H3
• InChIKey: DEDLZFRLYQLNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{[methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amino]methyl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{[methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amino]methyl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-methyl-N-({5-[(methyl{2-[(4-methylphenyl)thio]ethyl}amino)methyl]-2-furyl}methyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23548299
• LogD (pH = 7.4): 1.5298105
• Log P: 2.2418942
• 摩尔折射率: 105.3763 cm^3
• 极化性: 41.31698 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.46
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8