6-chloro-8-methyl-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 355928
• 分子式: C14H13ClN4O
• 平均质量: 288.73222
• 单一同位素质量: 288.07778874
• SMILES: c12c(=O)n(cnc1c(cc(c2)Cl)C)Cc1n(ccn1)C
• Canonical SMILES: Clc1cc(C)c2c(c1)c(=O)n(cn2)Cc1nccn1C
• InChI: InChI=1S/C14H13ClN4O/c1-9-5-10(15)6-11-13(9)17-8-19(14(11)20)7-12-16-3-4-18(12)2/h3-6,8H,7H2,1-2H3
• InChIKey: PEERWGIFAIRQGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-8-methyl-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-chloro-8-methyl-3-[(1-methylimidazol-2-yl)methyl]quinazolin-4-one
• 别名: 6-chloro-8-methyl-3-[(1-methyl-1H-imidazol-2-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0073712
• LogD (pH = 7.4): 1.8249091
• Log P: 1.9687295
• 摩尔折射率: 79.4332 cm^3
• 极化性: 28.660894 Å^3
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.49
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 2