N-{[5-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 728831
• 分子式: C18H23FN2O3S
• 平均质量: 366.4502232
• 单一同位素质量: 366.14134183
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(Cc1ccc(F)cc1)CC=C)C)C
• Canonical SMILES: C=CCN(Cc1ccc(o1)CN(S(=O)(=O)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O3S/c1-4-11-21(12-15-5-7-16(19)8-6-15)14-18-10-9-17(24-18)13-20(2)25(3,22)23/h4-10H,1,11-14H2,2-3H3
• InChIKey: QILGAVCHCCECEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[5-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-[(5-{[allyl(4-fluorobenzyl)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): 0.29752365
• LogD (pH = 7.4): 1.8738066
• Log P: 2.156645
• 摩尔折射率: 97.2757 cm^3
• 极化性: 37.78568 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: 2.57
• LOG S: -3.06
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8