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

• ChemBase编号: 370954
• 分子式: C28H33FN2O4
• 平均质量: 480.5710232
• 单一同位素质量: 480.24243577
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)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)C#CC(O)(C)C)C
• InChI: InChI=1S/C28H33FN2O4/c1-20(2)15-30-16-25(35-19-22-8-6-10-24(29)14-22)17-31(18-26(30)32)27(33)23-9-5-7-21(13-23)11-12-28(3,4)34/h5-10,13-14,20,25,34H,15-19H2,1-4H3
• InChIKey: GUBZHSFEXINWPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7127285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7460217
• LogD (pH = 7.4): 3.7460215
• Log P: 3.7460217
• 摩尔折射率: 131.4527 cm^3
• 极化性: 50.727657 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.6
• LOG S: -6.06
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7