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

• ChemBase编号: 335696
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: O1C(CN(Cc2c1cccc2)CCNC(=O)CCc1nccnc1)c1ccccc1
• Canonical SMILES: O=C(CCc1nccnc1)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H26N4O2/c29-24(11-10-21-16-25-12-13-26-21)27-14-15-28-17-20-8-4-5-9-22(20)30-23(18-28)19-6-2-1-3-7-19/h1-9,12-13,16,23H,10-11,14-15,17-18H2,(H,27,29)
• InChIKey: BQQDLWHKIZTQLK-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]-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazin-2-yl)propanamide
• 别名: N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.299826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.05436451
• LogD (pH = 7.4): 1.7169454
• Log P: 2.109029
• 摩尔折射率: 115.3566 cm^3
• 极化性: 45.132965 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.16
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7