6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 499225
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: N1(C(=O)CN(Cc2n[nH]cc2)CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)Cc1cc[nH]n1
• InChI: InChI=1S/C24H27FN4O3/c1-31-21-8-6-18(7-9-21)12-29-15-22(32-17-19-4-2-3-5-23(19)25)14-28(16-24(29)30)13-20-10-11-26-27-20/h2-11,22H,12-17H2,1H3,(H,26,27)
• InChIKey: MESMFSITQHDZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.190786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4589462
• LogD (pH = 7.4): 2.6900265
• Log P: 2.693935
• 摩尔折射率: 120.1156 cm^3
• 极化性: 45.933796 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -2.29
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7