4-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide

• ChemBase编号: 346464
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NC(c1ncn[nH]1)C
• Canonical SMILES: O=C(NC(c1ncn[nH]1)C)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H18N6O2/c1-11(15-17-9-19-21-15)20-14(23)7-4-8-22-10-18-13-6-3-2-5-12(13)16(22)24/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,20,23)(H,17,19,21)
• InChIKey: AMUMXLPTEAUUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
• IUPAC传统名: 4-(4-oxoquinazolin-3-yl)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]butanamide
• 别名: 4-(4-oxoquinazolin-3(4H)-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 8.223634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34996188
• LogD (pH = 7.4): 0.29370955
• Log P: 0.35287672
• 摩尔折射率: 91.349 cm^3
• 极化性: 32.809464 Å^3
• 极化表面积: 103.34 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: 2
• Log P: -0.11
• LOG S: -2.79
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6