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

• ChemBase编号: 714153
• 分子式: C18H13F3N4O2
• 平均质量: 374.3166296
• 单一同位素质量: 374.09906034
• SMILES: n1(c(=O)c2c(nc1)cc(C(F)(F)F)cc2)Cc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)Cn1cnc2c(c1=O)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C18H13F3N4O2/c1-27-11-3-5-13-15(7-11)24-16(23-13)8-25-9-22-14-6-10(18(19,20)21)2-4-12(14)17(25)26/h2-7,9H,8H2,1H3,(H,23,24)
• InChIKey: KQQIJRXTYRSJNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.399064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9662116
• LogD (pH = 7.4): 2.7190742
• Log P: 2.752493
• 摩尔折射率: 93.0831 cm^3
• 极化性: 34.31874 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.46
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3