1-[4-(5-methylfuran-2-yl)benzoyl]-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one

• ChemBase编号: 609219
• 分子式: C23H20N2O3
• 平均质量: 372.4165
• 单一同位素质量: 372.14739251
• SMILES: N12C(N(C(=O)c3ccc(c4oc(cc4)C)cc3)CCC2)c2c(C1=O)cccc2
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)C(=O)N1CCCN2C1c1ccccc1C2=O
• InChI: InChI=1S/C23H20N2O3/c1-15-7-12-20(28-15)16-8-10-17(11-9-16)22(26)24-13-4-14-25-21(24)18-5-2-3-6-19(18)23(25)27/h2-3,5-12,21H,4,13-14H2,1H3
• InChIKey: RNWRWGHITMFLBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methylfuran-2-yl)benzoyl]-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one
• IUPAC传统名: 1-[4-(5-methylfuran-2-yl)benzoyl]-2H,3H,4H,10bH-pyrimido[2,1-a]isoindol-6-one
• 别名: 1-[4-(5-methyl-2-furyl)benzoyl]-1,3,4,10b-tetrahydropyrimido[2,1-a]isoindol-6(2H)-one

理论计算性质

JChem

• Acid pKa: 15.773851
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.243525
• LogD (pH = 7.4): 3.243525
• Log P: 3.243525
• 摩尔折射率: 106.756 cm^3
• 极化性: 41.066288 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.49
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2