3-({[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-4H-chromen-4-one

• ChemBase编号: 697821
• 分子式: C24H23FN4O2S
• 平均质量: 450.5284232
• 单一同位素质量: 450.15257522
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1c(=O)c2c(oc1)cccc2)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1coc2c(c1=O)cccc2)C
• InChI: InChI=1S/C24H23FN4O2S/c1-3-11-29-22(26-27-24(29)32-16-17-7-6-8-19(25)12-17)14-28(2)13-18-15-31-21-10-5-4-9-20(21)23(18)30/h3-10,12,15H,1,11,13-14,16H2,2H3
• InChIKey: WRNRKQFGFYBCKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-4H-chromen-4-one
• IUPAC传统名: 3-({[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)chromen-4-one
• 别名: 3-{[({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}-4H-chromen-4-one

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.25
• LOG S: -5.04
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6

JChem

• LogD (pH = 5.5): 4.147166
• LogD (pH = 7.4): 4.241174
• Log P: 4.2425146
• 摩尔折射率: 127.4271 cm^3
• 极化性: 47.632282 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0