2-(furan-2-yl)-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)azepane-1-carboxamide

• ChemBase编号: 443389
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)Nc1cc2[nH]c(=O)cc(c2cc1)C
• Canonical SMILES: O=c1cc(C)c2c([nH]1)cc(cc2)NC(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C21H23N3O3/c1-14-12-20(25)23-17-13-15(8-9-16(14)17)22-21(26)24-10-4-2-3-6-18(24)19-7-5-11-27-19/h5,7-9,11-13,18H,2-4,6,10H2,1H3,(H,22,26)(H,23,25)
• InChIKey: JBOHXFXBPRGCJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)azepane-1-carboxamide
• IUPAC传统名: 2-(furan-2-yl)-N-(4-methyl-2-oxo-1H-quinolin-7-yl)azepane-1-carboxamide
• 别名: 2-(2-furyl)-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.008844
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3874755
• LogD (pH = 7.4): 3.3874745
• Log P: 3.3874755
• 摩尔折射率: 106.311 cm^3
• 极化性: 38.9465 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.76
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 2