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

• ChemBase编号: 848358
• 分子式: C18H17ClN4O3S
• 平均质量: 404.87058
• 单一同位素质量: 404.0709891
• SMILES: n1(c(nnc1CNC(=O)c1cocc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2cocc2)nnc1SCC(=C)Cl
• InChI: InChI=1S/C18H17ClN4O3S/c1-12(19)11-27-18-22-21-16(9-20-17(24)13-7-8-26-10-13)23(18)14-3-5-15(25-2)6-4-14/h3-8,10H,1,9,11H2,2H3,(H,20,24)
• InChIKey: HWCXZKQHQVCNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)furan-3-carboxamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)furan-3-carboxamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.849662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6512697
• LogD (pH = 7.4): 2.6512833
• Log P: 2.6512835
• 摩尔折射率: 117.4282 cm^3
• 极化性: 40.41511 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.5
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7