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

• ChemBase编号: 558791
• 分子式: C18H21ClN4O3S
• 平均质量: 408.90234
• 单一同位素质量: 408.10228923
• SMILES: n1(c(nnc1CNC(=O)C1OCCC1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)C2CCCO2)nnc1SCC(=C)Cl
• InChI: InChI=1S/C18H21ClN4O3S/c1-12(19)11-27-18-22-21-16(10-20-17(24)15-4-3-9-26-15)23(18)13-5-7-14(25-2)8-6-13/h5-8,15H,1,3-4,9-11H2,2H3,(H,20,24)
• InChIKey: BDBXIXBTDOZZDD-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)oxolane-2-carboxamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)oxolane-2-carboxamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.952724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1004817
• LogD (pH = 7.4): 2.1004848
• Log P: 2.1004958
• 摩尔折射率: 117.984 cm^3
• 极化性: 41.49101 Å^3
• 极化表面积: 78.27 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: 1.86
• LOG S: -4.33
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7