1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 690013
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1CCC(CN(C)C)(O)CCC1)O
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)CCc1nc2ccccc2nc1O)C
• InChI: InChI=1S/C20H28N4O3/c1-23(2)14-20(27)10-5-12-24(13-11-20)18(25)9-8-17-19(26)22-16-7-4-3-6-15(16)21-17/h3-4,6-7,27H,5,8-14H2,1-2H3,(H,22,26)
• InChIKey: BWZKQTSABVHDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-(3-{4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}-3-oxopropyl)-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.067157
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3101642
• LogD (pH = 7.4): -0.80048424
• Log P: 0.85149866
• 摩尔折射率: 103.1228 cm^3
• 极化性: 41.38373 Å^3
• 极化表面积: 89.79 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: 6
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.09
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5