4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 590488
• 分子式: C34H37N3O4
• 平均质量: 551.67528
• 单一同位素质量: 551.27840668
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)OCC3COCC3)OCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccccc1C
• InChI: InChI=1S/C34H37N3O4/c1-23-6-4-5-7-31(23)29-17-30-20-36(13-15-40-33(30)32(18-29)41-22-27-12-14-39-21-27)34(38)28-10-8-26(9-11-28)19-37-25(3)16-24(2)35-37/h4-11,16-18,27H,12-15,19-22H2,1-3H3
• InChIKey: NKZBPIKEHRFSFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-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): 5.168762
• LogD (pH = 7.4): 5.1714954
• Log P: 5.1715302
• 摩尔折射率: 172.5281 cm^3
• 极化性: 62.47121 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.97
• LOG S: -8.19
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7