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

• ChemBase编号: 507807
• 分子式: C32H33N3O4
• 平均质量: 523.62212
• 单一同位素质量: 523.24710655
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)OC3CCOC3)OCC2)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2OC1CCOC1)c1ccccc1C)C
• InChI: InChI=1S/C32H33N3O4/c1-21-7-4-5-10-29(21)25-16-26-19-34(12-14-38-31(26)30(18-25)39-28-11-13-37-20-28)32(36)24-8-6-9-27(17-24)35-23(3)15-22(2)33-35/h4-10,15-18,28H,11-14,19-20H2,1-3H3
• InChIKey: PYVKANBQHOKMMO-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-yloxy)-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-yloxy)-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-furanyloxy)-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): 4.986153
• LogD (pH = 7.4): 4.9874506
• Log P: 4.987467
• 摩尔折射率: 152.3902 cm^3
• 极化性: 59.553307 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.73
• LOG S: -7.2
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5