3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 864799
• 分子式: C17H10ClF3N4O
• 平均质量: 378.7357096
• 单一同位素质量: 378.0495233
• SMILES: n1(c(=O)c2c(nc1)cc(C(F)(F)F)cc2)Cc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)Cn1cnc2c(c1=O)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C17H10ClF3N4O/c18-10-2-4-12-14(6-10)24-15(23-12)7-25-8-22-13-5-9(17(19,20)21)1-3-11(13)16(25)26/h1-6,8H,7H2,(H,23,24)
• InChIKey: LMOJUQUFFLSGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one
• 别名: 3-[(6-chloro-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.096584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9573708
• LogD (pH = 7.4): 3.4986122
• Log P: 3.5142088
• 摩尔折射率: 91.4247 cm^3
• 极化性: 33.717148 Å^3
• 极化表面积: 61.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.91
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2