3-[4-(2-ethyl-2-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 755056
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N1C(C(=O)NCC1)(CC)C
• Canonical SMILES: CCC1(C)C(=O)NCCN1C(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H24N4O3/c1-3-19(2)18(26)20-10-12-23(19)16(24)9-6-11-22-13-21-15-8-5-4-7-14(15)17(22)25/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,20,26)
• InChIKey: JAPRBGQOIJEXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-ethyl-2-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[4-(2-ethyl-2-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]quinazolin-4-one
• 别名: 3-[4-(2-ethyl-2-methyl-3-oxopiperazin-1-yl)-4-oxobutyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.880513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83767015
• LogD (pH = 7.4): 0.83970284
• Log P: 0.83972895
• 摩尔折射率: 99.5164 cm^3
• 极化性: 36.95901 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 0.17
• LOG S: -3.25
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5