N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 423065
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H19N3O2/c22-17(19-9-14-8-12-5-6-13(14)7-12)10-21-11-20-16-4-2-1-3-15(16)18(21)23/h1-6,11-14H,7-10H2,(H,19,22)/t12-,13+,14+/m1/s1
• InChIKey: RJBRWIDIFUKRNU-RDBSUJKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.058867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2601024
• LogD (pH = 7.4): 1.2612255
• Log P: 1.2612399
• 摩尔折射率: 90.1552 cm^3
• 极化性: 32.91057 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.84
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4