N-methyl-5-phenoxy-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 684667
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1oc(cc1)Oc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)Oc1ccccc1)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H20N4O3/c1-13(2)22-12-19-20-16(22)11-21(3)18(23)15-9-10-17(25-15)24-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3
• InChIKey: UWEWEBKVBMMDGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-phenoxy-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-5-phenoxyfuran-2-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-5-phenoxy-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6367277
• LogD (pH = 7.4): 1.6368386
• Log P: 1.63684
• 摩尔折射率: 93.9895 cm^3
• 极化性: 35.046947 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.15
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6