3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-8-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 461164
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1(c(=O)c2c(nc1)c(ccc2)C)Cc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1Cn1cnc2c(c1=O)cccc2C
• InChI: InChI=1S/C15H17N5O2/c1-11-4-3-5-12-14(11)16-9-20(15(12)21)8-13-18-17-10-19(13)6-7-22-2/h3-5,9-10H,6-8H2,1-2H3
• InChIKey: ZCUFNRLQNUYEIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-8-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-8-methylquinazolin-4-one
• 别名: 3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-8-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3559431
• LogD (pH = 7.4): 0.35724112
• Log P: 0.3572577
• 摩尔折射率: 85.8881 cm^3
• 极化性: 30.292559 Å^3
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.01
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 5