4-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1,2-dihydroquinazolin-2-one

• ChemBase编号: 627770
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCC2)nc(=O)[nH]c2c1cccc2
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1nc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-3-10-19(11-4-2)12-7-13-22(19)17(23)16-14-8-5-6-9-15(14)20-18(24)21-16/h3-6,8-9H,1-2,7,10-13H2,(H,20,21,24)
• InChIKey: QNPSTOIXFZVPST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1,2-dihydroquinazolin-2-one
• IUPAC传统名: 4-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1H-quinazolin-2-one
• 别名: 4-[(2,2-diallylpyrrolidin-1-yl)carbonyl]quinazolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.065775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0436606
• LogD (pH = 7.4): 3.042782
• Log P: 3.0436718
• 摩尔折射率: 95.3043 cm^3
• 极化性: 35.44022 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.03
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5