2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 378415
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(cc1C)C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C26H26N4O3/c1-17-10-18(2)30(28-17)16-25(31)29-8-9-33-26-22(15-29)12-20(13-24(26)32-3)21-11-19-6-4-5-7-23(19)27-14-21/h4-7,10-14H,8-9,15-16H2,1-3H3
• InChIKey: HOYXQDRBHZPGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-9-methoxy-7-(3-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8761044
• LogD (pH = 7.4): 2.892701
• Log P: 2.892916
• 摩尔折射率: 137.0303 cm^3
• 极化性: 50.714428 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.59
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3