6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(oxane-4-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 684055
• 分子式: C26H31FN2O5
• 平均质量: 470.5331432
• 单一同位素质量: 470.22170032
• SMILES: N1(C(=O)C2CCOCC2)CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)C1CCOCC1
• InChI: InChI=1S/C26H31FN2O5/c1-32-22-8-6-19(7-9-22)14-28-15-23(34-18-21-4-2-3-5-24(21)27)16-29(17-25(28)30)26(31)20-10-12-33-13-11-20/h2-9,20,23H,10-18H2,1H3
• InChIKey: XYWNJTQSRIYEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(oxane-4-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(oxane-4-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400972
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2317057
• LogD (pH = 7.4): 2.231706
• Log P: 2.231706
• 摩尔折射率: 125.3597 cm^3
• 极化性: 48.41808 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.58
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6