N-methyl-2-(4-methylphenoxymethyl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}furan-3-carboxamide

• ChemBase编号: 730740
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N(Cc2n(cnn2)C(C)C)C)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C20H24N4O3/c1-14(2)24-13-21-22-19(24)11-23(4)20(25)17-9-10-26-18(17)12-27-16-7-5-15(3)6-8-16/h5-10,13-14H,11-12H2,1-4H3
• InChIKey: ZWWYLJFDQYVWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methylphenoxymethyl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}furan-3-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(4-methylphenoxymethyl)furan-3-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-[(4-methylphenoxy)methyl]-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1273727
• LogD (pH = 7.4): 2.1274836
• Log P: 2.127485
• 摩尔折射率: 104.6124 cm^3
• 极化性: 38.576813 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.99
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7