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

• ChemBase编号: 339138
• 分子式: C26H31FN4O4
• 平均质量: 482.5471432
• 单一同位素质量: 482.23293371
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccc(c2)F)CN(CC1=O)C(=O)c1cccc(c1)N1CCNC1=O)C
• InChI: InChI=1S/C26H31FN4O4/c1-18(2)13-29-14-23(35-17-19-5-3-7-21(27)11-19)15-30(16-24(29)32)25(33)20-6-4-8-22(12-20)31-10-9-28-26(31)34/h3-8,11-12,18,23H,9-10,13-17H2,1-2H3,(H,28,34)
• InChIKey: FBTUKGKIUJXMRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.58457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1627579
• LogD (pH = 7.4): 2.1627579
• Log P: 2.1627579
• 摩尔折射率: 129.5312 cm^3
• 极化性: 49.17983 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: 4.17
• LOG S: -4.94
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6