N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 568740
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)N(Cc1nc(sc1)C(C)C)C)C
• Canonical SMILES: O=C(C(n1cnc2c(c1=O)cccc2)C)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12(2)17-21-14(10-26-17)9-22(4)18(24)13(3)23-11-20-16-8-6-5-7-15(16)19(23)25/h5-8,10-13H,9H2,1-4H3
• InChIKey: FZVWKWKLSKCULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(4-oxoquinazolin-3-yl)propanamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(4-oxo-3(4H)-quinazolinyl)propanamide

理论计算性质

JChem

• Acid pKa: 17.359844
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4651601
• LogD (pH = 7.4): 2.4668777
• Log P: 2.4668996
• 摩尔折射率: 102.9311 cm^3
• 极化性: 38.235558 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 1.85
• LOG S: -3.48
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5