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

• ChemBase编号: 851175
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: n1(nc(c(c1C)CC(=O)N1Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCOc2c(c1)OC)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C30H31N3O4/c1-20-27(21(2)33(31-20)25-10-6-5-7-11-25)18-29(34)32-13-14-37-30-24(19-32)15-23(17-28(30)36-4)22-9-8-12-26(16-22)35-3/h5-12,15-17H,13-14,18-19H2,1-4H3
• InChIKey: VAXFTWSLNZOZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-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-dimethyl-1-phenylpyrazol-4-yl)-1-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-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): 4.3944116
• LogD (pH = 7.4): 4.395302
• Log P: 4.3953133
• 摩尔折射率: 144.2535 cm^3
• 极化性: 56.8816 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.71
• LOG S: -6.7
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4