6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 519217
• 分子式: C27H33FN4O4
• 平均质量: 496.5737232
• 单一同位素质量: 496.24858378
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)CC(=O)N(CC(C1)OCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C27H33FN4O4/c1-18(2)13-30-14-22(36-17-21-6-4-5-7-23(21)28)15-31(16-25(30)33)26(34)20-9-8-19(3)24(12-20)32-11-10-29-27(32)35/h4-9,12,18,22H,10-11,13-17H2,1-3H3,(H,29,35)
• InChIKey: HCJRDNNBTMNTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-isobutyl-4-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 15.584028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6761792
• LogD (pH = 7.4): 2.6761794
• Log P: 2.6761794
• 摩尔折射率: 134.5724 cm^3
• 极化性: 50.93883 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.17
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6