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

• ChemBase编号: 780857
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)c1sc(cc1)C1OCCC1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H19N3O3S/c1-22(11-17-20-13-6-3-2-5-12(13)18(23)21-17)19(24)16-9-8-15(26-16)14-7-4-10-25-14/h2-3,5-6,8-9,14H,4,7,10-11H2,1H3,(H,20,21,23)
• InChIKey: MKGIEOIYISSTEX-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]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.648685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1323247
• LogD (pH = 7.4): 2.1305432
• Log P: 2.13267
• 摩尔折射率: 101.2129 cm^3
• 极化性: 37.139988 Å^3
• 极化表面积: 71.0 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: 1.34
• LOG S: -3.04
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4