2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 435527
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H24N4O3/c1-16-19-9-2-3-10-20(19)22(28)26(24-16)15-21(27)25(14-18-8-6-12-29-18)13-17-7-4-5-11-23-17/h2-5,7,9-11,18H,6,8,12-15H2,1H3
• InChIKey: VSDYYBIPQQWZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.528842
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1662807
• LogD (pH = 7.4): 1.183737
• Log P: 1.1839646
• 摩尔折射率: 108.7814 cm^3
• 极化性: 41.43874 Å^3
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.15
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6