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

• ChemBase编号: 373954
• 分子式: C33H35N3O4
• 平均质量: 537.6487
• 单一同位素质量: 537.26275662
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)OCC3COCC3)OCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccccc1C
• InChI: InChI=1S/C33H35N3O4/c1-22-7-4-5-10-30(22)27-16-28-19-35(12-14-39-32(28)31(18-27)40-21-25-11-13-38-20-25)33(37)26-8-6-9-29(17-26)36-24(3)15-23(2)34-36/h4-10,15-18,25H,11-14,19-21H2,1-3H3
• InChIKey: LVPWQKASMWKNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)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): 5.1037016
• LogD (pH = 7.4): 5.104999
• Log P: 5.1050158
• 摩尔折射率: 157.3738 cm^3
• 极化性: 61.39817 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.81
• LOG S: -7.62
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6