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

• ChemBase编号: 593840
• 分子式: C21H23ClN4O3S
• 平均质量: 446.95032
• 单一同位素质量: 446.1179393
• SMILES: n1(c(nnc1SCC(=C)Cl)C(NC(=O)c1oc(cc1)COC)Cc1ccccc1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc(n1C)SCC(=C)Cl)Cc1ccccc1
• InChI: InChI=1S/C21H23ClN4O3S/c1-14(22)13-30-21-25-24-19(26(21)2)17(11-15-7-5-4-6-8-15)23-20(27)18-10-9-16(29-18)12-28-3/h4-10,17H,1,11-13H2,2-3H3,(H,23,27)
• InChIKey: BSZAFVDCJAMEDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.810827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0918412
• LogD (pH = 7.4): 3.0918655
• Log P: 3.0918658
• 摩尔折射率: 121.3031 cm^3
• 极化性: 45.200905 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: 2.21
• LOG S: -6.2
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 9