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

• ChemBase编号: 347401
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: O1C(CN(Cc2c1cccc2)CCNC(=O)c1nccnc1)c1ccccc1
• Canonical SMILES: O=C(c1nccnc1)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c27-22(19-14-23-10-11-24-19)25-12-13-26-15-18-8-4-5-9-20(18)28-21(16-26)17-6-2-1-3-7-17/h1-11,14,21H,12-13,15-16H2,(H,25,27)
• InChIKey: UKZMMDHGDYTQRC-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]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide
• 别名: N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.5086355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.470307
• LogD (pH = 7.4): 1.9740244
• Log P: 2.1962292
• 摩尔折射率: 106.756 cm^3
• 极化性: 41.237923 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: 3.4
• LOG S: -4.16
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5