6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}-1,4-diazepan-2-one

• ChemBase编号: 548308
• 分子式: C28H36N4O5
• 平均质量: 508.60924
• 单一同位素质量: 508.26857027
• SMILES: N1(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C28H36N4O5/c1-20(2)15-30-16-25(37-19-22-5-4-6-24(13-22)36-3)17-31(18-27(30)34)26(33)14-21-7-9-23(10-8-21)32-12-11-29-28(32)35/h4-10,13,20,25H,11-12,14-19H2,1-3H3,(H,29,35)
• InChIKey: OYKABFVJVLJULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}-1,4-diazepan-2-one
• 别名: 1-isobutyl-6-[(3-methoxybenzyl)oxy]-4-{[4-(2-oxo-1-imidazolidinyl)phenyl]acetyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 15.585277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8425502
• LogD (pH = 7.4): 1.8425502
• Log P: 1.8425502
• 摩尔折射率: 139.8294 cm^3
• 极化性: 54.05903 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: 4.4
• LOG S: -4.92
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7