5-(methoxymethyl)-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 769012
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc(o2)COC)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C21H24N4O3S/c1-4-10-25-19(12-22-20(26)18-9-8-17(28-18)13-27-3)23-24-21(25)29-14-16-7-5-6-15(2)11-16/h4-9,11H,1,10,12-14H2,2-3H3,(H,22,26)
• InChIKey: OOGKZMDCVZNVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.699104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0237885
• LogD (pH = 7.4): 3.0238137
• Log P: 3.0238142
• 摩尔折射率: 116.9738 cm^3
• 极化性: 43.34017 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -6.18
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 9