6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-4-[2-(3,4,5-trimethoxyphenyl)acetyl]-1,4-diazepan-2-one

• ChemBase编号: 352301
• 分子式: C26H33FN2O6
• 平均质量: 488.5484232
• 单一同位素质量: 488.23226501
• SMILES: N1(C(=O)CN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC(C1)OCc1ccc(F)cc1)C(C)C
• Canonical SMILES: COc1cc(CC(=O)N2CC(OCc3ccc(cc3)F)CN(C(=O)C2)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C26H33FN2O6/c1-17(2)29-14-21(35-16-18-6-8-20(27)9-7-18)13-28(15-25(29)31)24(30)12-19-10-22(32-3)26(34-5)23(11-19)33-4/h6-11,17,21H,12-16H2,1-5H3
• InChIKey: JAQUGPNRGQOEMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-4-[2-(3,4,5-trimethoxyphenyl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(4-fluorophenyl)methoxy]-1-isopropyl-4-[2-(3,4,5-trimethoxyphenyl)acetyl]-1,4-diazepan-2-one
• 别名: 6-[(4-fluorobenzyl)oxy]-1-isopropyl-4-[(3,4,5-trimethoxyphenyl)acetyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.419964
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3786073
• LogD (pH = 7.4): 2.3786073
• Log P: 2.3786073
• 摩尔折射率: 128.8121 cm^3
• 极化性: 49.831375 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.76
• LOG S: -3.39
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 5