4-{6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carbonyl}-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 760735
• 分子式: C31H32N4O5
• 平均质量: 540.60958
• 单一同位素质量: 540.23727014
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C31H32N4O5/c1-33-30(37)27-14-7-6-13-26(27)29(32-33)31(38)35-19-25(40-21-23-11-8-12-24(17-23)39-2)18-34(28(36)20-35)16-15-22-9-4-3-5-10-22/h3-14,17,25H,15-16,18-21H2,1-2H3
• InChIKey: PGPLBQRYRDMRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carbonyl}-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carbonyl}-2-methylphthalazin-1-one
• 别名: 4-{[6-[(3-methoxybenzyl)oxy]-3-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonyl}-2-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 18.430548
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1983094
• LogD (pH = 7.4): 3.1983094
• Log P: 3.1983094
• 摩尔折射率: 151.1918 cm^3
• 极化性: 57.4894 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.34
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 7