N-[(5-{[(butan-2-yl)(3-phenylprop-2-yn-1-yl)amino]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase编号: 725061
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(CC#Cc1ccccc1)C(CC)C)C)C
• Canonical SMILES: CCC(N(Cc1ccc(o1)CN(S(=O)(=O)C)C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C21H28N2O3S/c1-5-18(2)23(15-9-12-19-10-7-6-8-11-19)17-21-14-13-20(26-21)16-22(3)27(4,24)25/h6-8,10-11,13-14,18H,5,15-17H2,1-4H3
• InChIKey: WYLNDJASESMJSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(butan-2-yl)(3-phenylprop-2-yn-1-yl)amino]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{[(3-phenylprop-2-yn-1-yl)(sec-butyl)amino]methyl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-[(5-{[sec-butyl(3-phenylprop-2-yn-1-yl)amino]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7195127
• LogD (pH = 7.4): 2.4625003
• Log P: 3.0524428
• 摩尔折射率: 107.2199 cm^3
• 极化性: 42.765095 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.56
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9