4-[({[4-(butan-2-yloxy)-3-ethoxyphenyl]methyl}amino)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 333595
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1[nH]c(=O)c2c(c1CNCc1cc(c(OC(CC)C)cc1)OCC)cccc2
• Canonical SMILES: CCOc1cc(CNCc2n[nH]c(=O)c3c2cccc3)ccc1OC(CC)C
• InChI: InChI=1S/C22H27N3O3/c1-4-15(3)28-20-11-10-16(12-21(20)27-5-2)13-23-14-19-17-8-6-7-9-18(17)22(26)25-24-19/h6-12,15,23H,4-5,13-14H2,1-3H3,(H,25,26)
• InChIKey: DOPNFMLFNIJSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[4-(butan-2-yloxy)-3-ethoxyphenyl]methyl}amino)methyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[({[3-ethoxy-4-(sec-butoxy)phenyl]methyl}amino)methyl]-2H-phthalazin-1-one
• 别名: 4-{[(4-sec-butoxy-3-ethoxybenzyl)amino]methyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.036059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.409117
• LogD (pH = 7.4): 3.0419858
• Log P: 3.4053285
• 摩尔折射率: 110.1096 cm^3
• 极化性: 42.18756 Å^3
• 极化表面积: 71.95 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: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.39
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 9