7-(3,6-dimethylpyrazin-2-yl)-4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 600575
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C22H30N4O2/c1-15-13-23-16(2)21(24-15)17-11-18-14-26(8-6-19-5-4-7-25(19)3)9-10-28-22(18)20(27)12-17/h11-13,19,27H,4-10,14H2,1-3H3
• InChIKey: ZXUJUSVIULZSHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.250997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6196022
• LogD (pH = 7.4): -0.69559574
• Log P: 0.8278686
• 摩尔折射率: 110.8049 cm^3
• 极化性: 44.318882 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 1.96
• LOG S: -2.65
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4