N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 758094
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(c(c(cn1)C(NC(=O)CN1Cc2c(OCC1)cccc2)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-17-8-4-6-10-22(17)28-19(3)21(14-25-28)18(2)26-24(29)16-27-12-13-30-23-11-7-5-9-20(23)15-27/h4-11,14,18H,12-13,15-16H2,1-3H3,(H,26,29)
• InChIKey: MVDOFUPISYQPBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.097373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6001549
• LogD (pH = 7.4): 3.3903546
• Log P: 3.4200125
• 摩尔折射率: 119.4824 cm^3
• 极化性: 46.10297 Å^3
• 极化表面积: 59.39 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: 3.99
• LOG S: -4.57
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5