6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}-1,4-diazepan-2-one

• ChemBase编号: 762139
• 分子式: C31H33FN4O5
• 平均质量: 560.6159232
• 单一同位素质量: 560.2434984
• SMILES: N1(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C31H33FN4O5/c1-40-26-12-8-23(9-13-26)17-34-18-27(41-21-24-4-2-3-5-28(24)32)19-35(20-30(34)38)29(37)16-22-6-10-25(11-7-22)36-15-14-33-31(36)39/h2-13,27H,14-21H2,1H3,(H,33,39)
• InChIKey: NYFLPTMBAIYLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-{[4-(2-oxo-1-imidazolidinyl)phenyl]acetyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 15.58527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.465422
• LogD (pH = 7.4): 2.465422
• Log P: 2.465422
• 摩尔折射率: 150.9142 cm^3
• 极化性: 57.80201 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.74
• LOG S: -6.12
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 8