N-{1-[(2-fluorophenyl)methyl]azepan-4-yl}-5-methoxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 619335
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: c1(cc(=O)c(co1)OC)C(=O)NC1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)NC1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2O4/c1-26-19-13-27-18(11-17(19)24)20(25)22-15-6-4-9-23(10-8-15)12-14-5-2-3-7-16(14)21/h2-3,5,7,11,13,15H,4,6,8-10,12H2,1H3,(H,22,25)
• InChIKey: LMCWIQRHKDVAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]azepan-4-yl}-5-methoxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]azepan-4-yl}-5-methoxy-4-oxopyran-2-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-4-azepanyl]-5-methoxy-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.107735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12847085
• LogD (pH = 7.4): 1.529015
• Log P: 1.9128864
• 摩尔折射率: 101.603 cm^3
• 极化性: 38.059418 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.78
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5