3-methyl-6-(quinolin-8-yl)-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase编号: 617220
• 分子式: C18H15N3O
• 平均质量: 289.3312
• 单一同位素质量: 289.12151212
• SMILES: C1(=O)Nc2c(CN1C)cc(c1c3ncccc3ccc1)cc2
• Canonical SMILES: O=C1Nc2ccc(cc2CN1C)c1cccc2c1nccc2
• InChI: InChI=1S/C18H15N3O/c1-21-11-14-10-13(7-8-16(14)20-18(21)22)15-6-2-4-12-5-3-9-19-17(12)15/h2-10H,11H2,1H3,(H,20,22)
• InChIKey: ZKZALUYORMCKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(quinolin-8-yl)-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC传统名: 3-methyl-6-(quinolin-8-yl)-1,4-dihydroquinazolin-2-one
• 别名: 3-methyl-6-quinolin-8-yl-3,4-dihydroquinazolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.83315
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8695397
• LogD (pH = 7.4): 2.880724
• Log P: 2.88087
• 摩尔折射率: 87.0032 cm^3
• 极化性: 35.109337 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.71
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1