N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 863389
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H24N4O2/c1-13-14-6-4-5-9-17(14)24-19(23-13)10-11-22-20(26)12-18-15-7-2-3-8-16(15)21(27)25-18/h2-3,7-8,18H,4-6,9-12H2,1H3,(H,22,26)(H,25,27)
• InChIKey: FQFDWZHHSVZRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.212908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9196132
• LogD (pH = 7.4): 1.9199513
• Log P: 1.9199557
• 摩尔折射率: 102.8977 cm^3
• 极化性: 38.90007 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 1.72
• LOG S: -3.32
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5