N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase编号: 771035
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O2S/c1-13-16(25-12-20-13)7-9-21(2)17(23)8-10-22-11-19-15-6-4-3-5-14(15)18(22)24/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: WJRAISZGYJIILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(4-oxo-3(4H)-quinazolinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2368276
• LogD (pH = 7.4): 1.2395257
• Log P: 1.2395601
• 摩尔折射率: 99.2577 cm^3
• 极化性: 36.40061 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.58
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6