3-(4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-4-oxobutyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 608517
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)CCCn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H30N4O3/c1-23(2)15-21(28)10-6-13-24(14-11-21)19(26)9-5-12-25-16-22-18-8-4-3-7-17(18)20(25)27/h3-4,7-8,16,28H,5-6,9-15H2,1-2H3
• InChIKey: KEDKSDWUMDHTJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-4-oxobutyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-4-oxobutyl)quinazolin-4-one
• 别名: 3-(4-{4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}-4-oxobutyl)-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 14.369518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9073167
• LogD (pH = 7.4): -1.3965284
• Log P: 0.3703201
• 摩尔折射率: 111.2283 cm^3
• 极化性: 41.55727 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.42
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6