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

• ChemBase编号: 717831
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(cc1C)C)c1cccc(c1)OC
• InChI: InChI=1S/C24H27N3O4/c1-16-10-17(2)27(25-16)15-23(28)26-8-9-31-24-20(14-26)11-19(13-22(24)30-4)18-6-5-7-21(12-18)29-3/h5-7,10-13H,8-9,14-15H2,1-4H3
• InChIKey: PKGXAFCPOIMHOO-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-methoxyphenyl)-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): 2.5750725
• LogD (pH = 7.4): 2.577558
• Log P: 2.57759
• 摩尔折射率: 129.5722 cm^3
• 极化性: 46.59037 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: 3.8
• LOG S: -4.68
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3