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

• ChemBase编号: 345805
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1=Cc2c(OC=C1)cccc2)C
• Canonical SMILES: CN(C(=O)C1=Cc2ccccc2OC=C1)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H20N4O2/c1-13(2)22-12-19-20-17(22)11-21(3)18(23)15-8-9-24-16-7-5-4-6-14(16)10-15/h4-10,12-13H,11H2,1-3H3
• InChIKey: LNQUPRNCXPRJDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.2685981
• 摩尔折射率: 95.032 cm^3
• 极化性: 34.93444 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2684852
• LogD (pH = 7.4): 1.2685966

Provided by Chembridge

• Log P: 1.22
• LOG S: -2.61
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0