4-({[(3-chloro-4,5-diethoxyphenyl)methyl]amino}methyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 487339
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: n1[nH]c(=O)c2c(c1CNCc1cc(c(c(c1)OCC)OCC)Cl)cccc2
• Canonical SMILES: CCOc1cc(CNCc2n[nH]c(=O)c3c2cccc3)cc(c1OCC)Cl
• InChI: InChI=1S/C20H22ClN3O3/c1-3-26-18-10-13(9-16(21)19(18)27-4-2)11-22-12-17-14-7-5-6-8-15(14)20(25)24-23-17/h5-10,22H,3-4,11-12H2,1-2H3,(H,24,25)
• InChIKey: IBUDORUNUVJEHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(3-chloro-4,5-diethoxyphenyl)methyl]amino}methyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-({[(3-chloro-4,5-diethoxyphenyl)methyl]amino}methyl)-2H-phthalazin-1-one
• 别名: 4-{[(3-chloro-4,5-diethoxybenzyl)amino]methyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.036014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2017632
• LogD (pH = 7.4): 2.7786002
• Log P: 3.0702758
• 摩尔折射率: 105.9716 cm^3
• 极化性: 40.409832 Å^3
• 极化表面积: 71.95 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: 2
• Log P: 2.54
• LOG S: -4.2
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8