3-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-6,7-dimethoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 825893
• 分子式: C18H15FN4O3
• 平均质量: 354.3351032
• 单一同位素质量: 354.11281858
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)Cc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)Cc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H15FN4O3/c1-25-15-6-11-13(7-16(15)26-2)20-9-23(18(11)24)8-17-21-12-4-3-10(19)5-14(12)22-17/h3-7,9H,8H2,1-2H3,(H,21,22)
• InChIKey: HRGDUWFVBGNOJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.535101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2603228
• LogD (pH = 7.4): 1.8417009
• Log P: 1.859675
• 摩尔折射率: 93.789 cm^3
• 极化性: 35.457607 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.56
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4