N,5-dimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-phenylfuran-3-carboxamide

• ChemBase编号: 774758
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C)c1ccccc1
• InChI: InChI=1S/C22H19N3O3/c1-14-12-17(20(28-14)15-8-4-3-5-9-15)22(27)25(2)13-19-23-18-11-7-6-10-16(18)21(26)24-19/h3-12H,13H2,1-2H3,(H,23,24,26)
• InChIKey: YNGVYLPNRDLHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-phenylfuran-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-phenylfuran-3-carboxamide
• 别名: N,5-dimethyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-2-phenyl-3-furamide

理论计算性质

JChem

• Acid pKa: 9.648694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6526809
• LogD (pH = 7.4): 2.6509163
• Log P: 2.6530411
• 摩尔折射率: 108.4374 cm^3
• 极化性: 40.674965 Å^3
• 极化表面积: 74.91 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: 2.93
• LOG S: -4.42
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4