7-fluoro-3-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 388996
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H22FN3O2/c1-12-14-7-5-8-16(22)20(14)27-19(12)21(26)23-11-10-18-24-13(2)15-6-3-4-9-17(15)25-18/h5,7-8H,3-4,6,9-11H2,1-2H3,(H,23,26)
• InChIKey: MEKGDEZNUXLICE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.162552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7403522
• LogD (pH = 7.4): 3.7406902
• Log P: 3.7406948
• 摩尔折射率: 101.1462 cm^3
• 极化性: 38.70913 Å^3
• 极化表面积: 68.02 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: 3.59
• LOG S: -6.77
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4