4-(2,5-dihydro-1H-pyrrole-2-carbonyl)-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 656622
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)C2NCC=C2)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)C1C=CCN1
• InChI: InChI=1S/C20H22N4O3/c1-12-10-22-13(2)18(23-12)14-8-15-11-24(20(26)16-4-3-5-21-16)6-7-27-19(15)17(25)9-14/h3-4,8-10,16,21,25H,5-7,11H2,1-2H3
• InChIKey: KIWCQJKHDWUFKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dihydro-1H-pyrrole-2-carbonyl)-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2,5-dihydro-1H-pyrrole-2-carbonyl)-7-(3,6-dimethylpyrazin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.590435
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6417754
• LogD (pH = 7.4): -1.2637566
• Log P: -0.047997583
• 摩尔折射率: 101.2096 cm^3
• 极化性: 40.05858 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.85
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 2