2-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 390017
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H18N4O3S/c1-18(2,22-16(24)13-8-5-9-26-13)17(25)19-10-14-20-12-7-4-3-6-11(12)15(23)21-14/h3-9H,10H2,1-2H3,(H,19,25)(H,22,24)(H,20,21,23)
• InChIKey: RGTPYRGANWEQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(1,1-dimethyl-2-oxo-2-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}ethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.652636
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3309937
• LogD (pH = 7.4): 1.3293663
• Log P: 1.33146
• 摩尔折射率: 99.7645 cm^3
• 极化性: 36.569435 Å^3
• 极化表面积: 99.66 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: 3
• Log P: 0.51
• LOG S: -2.33
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5