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

• ChemBase编号: 705094
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)c1oc(cc1)CSC)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C17H17N3O3S/c1-20(17(22)14-8-7-11(23-14)10-24-2)9-15-18-13-6-4-3-5-12(13)16(21)19-15/h3-8H,9-10H2,1-2H3,(H,18,19,21)
• InChIKey: BCXFQPFVSDNQPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.648671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4410539
• LogD (pH = 7.4): 1.4392477
• Log P: 1.4413769
• 摩尔折射率: 95.6785 cm^3
• 极化性: 34.74342 Å^3
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.88
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5