N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide

• ChemBase编号: 821026
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(c2nccnc2ccc1)C(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2cccc3c2nccn3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H26N4O3/c1-3-17-15-27(14-16-13-18(29-2)7-8-21(16)30-17)12-11-26-23(28)19-5-4-6-20-22(19)25-10-9-24-20/h4-10,13,17H,3,11-12,14-15H2,1-2H3,(H,26,28)
• InChIKey: CUKCUGAHQDGSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide
• 别名: N-[2-(2-ethyl-7-methoxy-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9907045
• LogD (pH = 7.4): 2.4016426
• Log P: 2.5687423
• 摩尔折射率: 113.9574 cm^3
• 极化性: 45.367226 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.97
• LOG S: -3.89
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4