N-methyl-2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 391416
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)N(C)Cc2c1cccc2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C22H22N4O2/c1-24(13-16-8-5-10-19-18(16)9-6-12-23-19)21(27)15-26-20-11-4-3-7-17(20)14-25(2)22(26)28/h3-12H,13-15H2,1-2H3
• InChIKey: OHJYFQXIBJSOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-2-oxo-4H-quinazolin-1-yl)-N-(quinolin-5-ylmethyl)acetamide
• 别名: N-methyl-2-(3-methyl-2-oxo-3,4-dihydro-1(2H)-quinazolinyl)-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.222424
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9224917
• LogD (pH = 7.4): 1.9403439
• Log P: 1.9405768
• 摩尔折射率: 107.2957 cm^3
• 极化性: 42.237488 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.99
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4