4-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)butanamide

• ChemBase编号: 586993
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N(Cc1ncccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCCn1cnc2c(c1=O)cccc2)Cc1ccccn1
• InChI: InChI=1S/C21H22N4O2/c1-2-13-24(15-17-8-5-6-12-22-17)20(26)11-7-14-25-16-23-19-10-4-3-9-18(19)21(25)27/h2-6,8-10,12,16H,1,7,11,13-15H2
• InChIKey: RQULNHNOLKAYAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)butanamide
• IUPAC传统名: 4-(4-oxoquinazolin-3-yl)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)butanamide
• 别名: N-allyl-4-(4-oxoquinazolin-3(4H)-yl)-N-(pyridin-2-ylmethyl)butanamide

理论计算性质

JChem

• Log P: 1.912007
• 摩尔折射率: 106.0469 cm^3
• 极化性: 39.371857 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8922756
• LogD (pH = 7.4): 1.9117537

Provided by Chembridge

• Log P: 1.41
• LOG S: -1.74
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0