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

• ChemBase编号: 460751
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(c(cc(c2)c2ccc(cc2)C)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(cc1C)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H27N3O3/c1-16-5-7-19(8-6-16)20-12-21-14-26(9-10-30-24(21)22(13-20)29-4)23(28)15-27-18(3)11-17(2)25-27/h5-8,11-13H,9-10,14-15H2,1-4H3
• InChIKey: ICSAFZJSZQUOER-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-(4-methylphenyl)-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-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2461653
• LogD (pH = 7.4): 3.2486508
• Log P: 3.2486825
• 摩尔折射率: 128.1502 cm^3
• 极化性: 45.842617 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.52
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3