N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 381634
• 分子式: C17H15N3O4S
• 平均质量: 357.3837
• 单一同位素质量: 357.07832698
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CN(C(=O)c1scc2c1OCCO2)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H15N3O4S/c1-20(17(22)15-14-12(9-25-15)23-6-7-24-14)8-13-18-11-5-3-2-4-10(11)16(21)19-13/h2-5,9H,6-8H2,1H3,(H,18,19,21)
• InChIKey: ADZADOSBVQGZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6486845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1716912
• LogD (pH = 7.4): 1.1698934
• Log P: 1.1720216
• 摩尔折射率: 93.6079 cm^3
• 极化性: 34.1749 Å^3
• 极化表面积: 80.23 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: 2.06
• LOG S: -3.56
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 3