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

• ChemBase编号: 367335
• 分子式: C32H34N4O5
• 平均质量: 554.63616
• 单一同位素质量: 554.25292021
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C32H34N4O5/c1-23-28-13-6-7-14-29(28)32(39)36(33-23)21-31(38)35-19-27(41-22-25-11-8-12-26(17-25)40-2)18-34(30(37)20-35)16-15-24-9-4-3-5-10-24/h3-14,17,27H,15-16,18-22H2,1-2H3
• InChIKey: YVCAEYDVFZCOMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.500564
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7166986
• LogD (pH = 7.4): 2.7166986
• Log P: 2.7166986
• 摩尔折射率: 155.4815 cm^3
• 极化性: 59.334038 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.4
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 8