4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 487898
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1ccccc1C)C
• InChI: InChI=1S/C26H29N3O4/c1-17-6-4-5-7-22(17)19-13-20-15-29(26(30)23-12-18(2)27-28(23)3)9-11-32-25(20)24(14-19)33-21-8-10-31-16-21/h4-7,12-14,21H,8-11,15-16H2,1-3H3
• InChIKey: VXEWRGNYANRWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,5-dimethylpyrazole-3-carbonyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): 3.0498292
• LogD (pH = 7.4): 3.0499468
• Log P: 3.0499485
• 摩尔折射率: 137.6597 cm^3
• 极化性: 49.271202 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.31
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4