2-(furan-2-yl)-N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]azepane-1-carboxamide

• ChemBase编号: 859340
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)Nc1c(c(c2n(cnn2)C)ccc1)C
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C21H25N5O2/c1-15-16(20-24-22-14-25(20)2)8-6-9-17(15)23-21(27)26-12-5-3-4-10-18(26)19-11-7-13-28-19/h6-9,11,13-14,18H,3-5,10,12H2,1-2H3,(H,23,27)
• InChIKey: HETVNVHNZQBFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]azepane-1-carboxamide
• IUPAC传统名: 2-(furan-2-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]azepane-1-carboxamide
• 别名: 2-(2-furyl)-N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.273469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1468115
• LogD (pH = 7.4): 3.147126
• Log P: 3.1471305
• 摩尔折射率: 121.0183 cm^3
• 极化性: 41.0082 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.84
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3