7-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 349525
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C19H24N4O3/c1-4-5-6-16-19(26)21(2)9-10-23(16)17(24)13-7-8-14-15(11-13)20-12-22(3)18(14)25/h7-8,11-12,16H,4-6,9-10H2,1-3H3
• InChIKey: NHWYFVYNWBGWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-3-methylquinazolin-4-one
• 别名: 7-[(2-butyl-4-methyl-3-oxo-1-piperazinyl)carbonyl]-3-methyl-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 19.088985
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.173363
• LogD (pH = 7.4): 1.1736978
• Log P: 1.1737021
• 摩尔折射率: 100.619 cm^3
• 极化性: 36.74653 Å^3
• 极化表面积: 73.29 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: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.05
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4