2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 722876
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCCc1c[nH]nc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NCCc2cn[nH]c2)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H26N4O3/c1-29-21-9-5-3-7-19(21)22-15-27(14-18-6-2-4-8-20(18)30-22)16-23(28)24-11-10-17-12-25-26-13-17/h2-9,12-13,22H,10-11,14-16H2,1H3,(H,24,28)(H,25,26)
• InChIKey: LBXPOJSNNAAZMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: 2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.235045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3192468
• LogD (pH = 7.4): 2.3640473
• Log P: 2.4240503
• 摩尔折射率: 115.6994 cm^3
• 极化性: 44.405125 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 2.8
• LOG S: -4.16
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6