N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide

• ChemBase编号: 556389
• 分子式: C26H24N4O2
• 平均质量: 424.49436
• 单一同位素质量: 424.18992603
• SMILES: c1(c2nccnc2ccc1)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1cccc2c1nccn2)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C26H24N4O2/c31-26(21-10-6-11-22-25(21)28-14-13-27-22)29-15-16-30-17-20-9-4-5-12-23(20)32-24(18-30)19-7-2-1-3-8-19/h1-14,24H,15-18H2,(H,29,31)
• InChIKey: DBHOPMWKTJGMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide
• IUPAC传统名: N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide
• 别名: N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-5-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.55464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5648959
• LogD (pH = 7.4): 3.2085674
• Log P: 3.5715563
• 摩尔折射率: 122.8342 cm^3
• 极化性: 48.786903 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.49
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5