6-methyl-3-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 763592
• 分子式: C18H14N4O2
• 平均质量: 318.32936
• 单一同位素质量: 318.11167571
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)C)Cc1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: Cc1ccc2c(c1)c(=O)n(cn2)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H14N4O2/c1-11-6-7-15-14(8-11)18(24)22(10-19-15)9-16-12-4-2-3-5-13(12)17(23)21-20-16/h2-8,10H,9H2,1H3,(H,21,23)
• InChIKey: SLNSDUCIAFAOSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-methyl-3-[(4-oxo-3H-phthalazin-1-yl)methyl]quinazolin-4-one
• 别名: 6-methyl-3-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.033186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9952416
• LogD (pH = 7.4): 1.9980755
• Log P: 1.9982023
• 摩尔折射率: 92.2745 cm^3
• 极化性: 32.85117 Å^3
• 极化表面积: 74.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.71
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 2