N-{[5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 795421
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(CCOc1c(cc(cc1)C)C)C)C)C
• Canonical SMILES: CN(Cc1ccc(o1)CN(S(=O)(=O)C)C)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C19H28N2O4S/c1-15-6-9-19(16(2)12-15)24-11-10-20(3)13-17-7-8-18(25-17)14-21(4)26(5,22)23/h6-9,12H,10-11,13-14H2,1-5H3
• InChIKey: GBLKEFQCNLBYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-[(5-{[[2-(2,4-dimethylphenoxy)ethyl](methyl)amino]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2217404
• LogD (pH = 7.4): 1.5404541
• Log P: 2.2291126
• 摩尔折射率: 103.9186 cm^3
• 极化性: 40.723793 Å^3
• 极化表面积: 62.99 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.46
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8