6-[(3,5-dimethoxyphenyl)methoxy]-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase编号: 824931
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: c1(c(nn(c1)CC)C)CN1CC(=O)N(CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(COC2CN(CC(=O)N(C2)C(C)C)Cc2cn(nc2C)CC)cc(c1)OC
• InChI: InChI=1S/C24H36N4O4/c1-7-27-12-20(18(4)25-27)11-26-13-23(14-28(17(2)3)24(29)15-26)32-16-19-8-21(30-5)10-22(9-19)31-6/h8-10,12,17,23H,7,11,13-16H2,1-6H3
• InChIKey: ZPPVEEIDIUPWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,5-dimethoxyphenyl)methoxy]-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3,5-dimethoxyphenyl)methoxy]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-isopropyl-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethoxybenzyl)oxy]-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-isopropyl-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.87842166
• LogD (pH = 7.4): 1.9142939
• Log P: 1.9728538
• 摩尔折射率: 135.9955 cm^3
• 极化性: 48.244003 Å^3
• 极化表面积: 69.06 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: 7
• 质子供体: 0
• Log P: 3.94
• LOG S: -1.91
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 5