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

• ChemBase编号: 432897
• 分子式: C24H26ClN3O4
• 平均质量: 455.93394
• 单一同位素质量: 455.16118401
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(cc1C)C)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C24H26ClN3O4/c1-15-9-16(2)28(26-15)14-23(29)27-7-8-32-24-18(13-27)10-17(11-22(24)31-4)20-12-19(25)5-6-21(20)30-3/h5-6,9-12H,7-8,13-14H2,1-4H3
• InChIKey: PIDGNHKKGNCJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 7-(5-chloro-2-methoxyphenyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-9-methoxy-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): 3.1791172
• LogD (pH = 7.4): 3.1816027
• Log P: 3.1816347
• 摩尔折射率: 134.377 cm^3
• 极化性: 48.457108 Å^3
• 极化表面积: 65.82 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: 6
• 质子供体: 0
• Log P: 4.09
• LOG S: -5.72
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3