N,2-dimethyl-4-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 472028
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CN(C(=O)c1c(C)oc2c1C(=O)CCC2)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H19N3O4/c1-11-17(18-14(24)8-5-9-15(18)27-11)20(26)23(2)10-16-21-13-7-4-3-6-12(13)19(25)22-16/h3-4,6-7H,5,8-10H2,1-2H3,(H,21,22,25)
• InChIKey: IVAZIYYYSYGQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-4-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N,2-dimethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N,2-dimethyl-4-oxo-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.648691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1574426
• LogD (pH = 7.4): 1.1556605
• Log P: 1.1577871
• 摩尔折射率: 101.7239 cm^3
• 极化性: 36.482548 Å^3
• 极化表面积: 91.98 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.86
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 3