4-{[({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)amino]methyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 450070
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1[nH]c(=O)c2c(c1CNCc1c(c(OC)ccc1)OCCN(C)C)cccc2
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CNCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H26N4O3/c1-25(2)11-12-28-20-15(7-6-10-19(20)27-3)13-22-14-18-16-8-4-5-9-17(16)21(26)24-23-18/h4-10,22H,11-14H2,1-3H3,(H,24,26)
• InChIKey: PITLHRCTNUMRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)amino]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{[({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)amino]methyl}-2H-phthalazin-1-one
• 别名: 4-[({2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}amino)methyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.037917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7959588
• LogD (pH = 7.4): 0.30034882
• Log P: 1.7712598
• 摩尔折射率: 109.6887 cm^3
• 极化性: 41.873943 Å^3
• 极化表面积: 75.19 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: 6
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.87
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 9