3-(3-hydroxyquinoxalin-2-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 771848
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1CCN(Cc2ccncc2)CCC1)O
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C22H25N5O2/c28-21(7-6-20-22(29)25-19-5-2-1-4-18(19)24-20)27-13-3-12-26(14-15-27)16-17-8-10-23-11-9-17/h1-2,4-5,8-11H,3,6-7,12-16H2,(H,25,29)
• InChIKey: BAFWKRNDIRWJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 3-{3-oxo-3-[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]propyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039979
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.43901938
• LogD (pH = 7.4): 1.2182684
• Log P: 1.6004931
• 摩尔折射率: 110.2164 cm^3
• 极化性: 43.93705 Å^3
• 极化表面积: 82.45 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: 1
• Log P: 1.9
• LOG S: -2.38
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5