6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one

• ChemBase编号: 714246
• 分子式: C24H26FN5O4
• 平均质量: 467.4927432
• 单一同位素质量: 467.19688256
• SMILES: N1(C(=O)Cn2ncnc2)CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)Cn1cncn1
• InChI: InChI=1S/C24H26FN5O4/c1-33-20-8-6-18(7-9-20)10-28-11-21(34-15-19-4-2-3-5-22(19)25)12-29(13-23(28)31)24(32)14-30-17-26-16-27-30/h2-9,16-17,21H,10-15H2,1H3
• InChIKey: IGDHTSQTDGKIQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.3991
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2264107
• LogD (pH = 7.4): 1.2266128
• Log P: 1.2266154
• 摩尔折射率: 134.1854 cm^3
• 极化性: 46.645752 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 3.87
• LOG S: -2.41
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7