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

• ChemBase编号: 662680
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)C2CCNCC2)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)C1CCNCC1
• InChI: InChI=1S/C21H26N4O3/c1-13-11-23-14(2)19(24-13)16-9-17-12-25(7-8-28-20(17)18(26)10-16)21(27)15-3-5-22-6-4-15/h9-11,15,22,26H,3-8,12H2,1-2H3
• InChIKey: JFKSMGBTILZJLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.337271
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7459025
• LogD (pH = 7.4): -2.0421767
• Log P: -0.43542975
• 摩尔折射率: 105.412 cm^3
• 极化性: 42.14155 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: 0.89
• LOG S: -2.75
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 2