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

• ChemBase编号: 693205
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(Cc1ccc(cc1)CC)CC)C)C
• Canonical SMILES: CCN(Cc1ccc(o1)CN(S(=O)(=O)C)C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C19H28N2O3S/c1-5-16-7-9-17(10-8-16)13-21(6-2)15-19-12-11-18(24-19)14-20(3)25(4,22)23/h7-12H,5-6,13-15H2,1-4H3
• InChIKey: AZKMCLGOAGZFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-({ethyl[(4-ethylphenyl)methyl]amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[5-({ethyl[(4-ethylphenyl)methyl]amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-[(5-{[ethyl(4-ethylbenzyl)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): -0.12318916
• LogD (pH = 7.4): 1.6483873
• Log P: 2.5974915
• 摩尔折射率: 102.2874 cm^3
• 极化性: 40.108185 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: 3.21
• LOG S: -3.59
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8