2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 836990
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)CC(=O)Nc1cn(nc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(=O)Nc1cnn(c1)C)c1cccs1
• InChI: InChI=1S/C20H22N4O3S/c1-23-12-16(10-21-23)22-19(25)13-24-5-6-27-20-15(11-24)8-14(9-17(20)26-2)18-4-3-7-28-18/h3-4,7-10,12H,5-6,11,13H2,1-2H3,(H,22,25)
• InChIKey: ONTVLRIDSVSCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[9-methoxy-7-(2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.434544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.864365
• LogD (pH = 7.4): 2.186126
• Log P: 2.192294
• 摩尔折射率: 120.8495 cm^3
• 极化性: 42.488934 Å^3
• 极化表面积: 68.62 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: 2.68
• LOG S: -4.39
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5