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

• ChemBase编号: 494129
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(c2nc(cnc2C)C)cc2c(c(c1)O)OCCNC2
• Canonical SMILES: Cc1cnc(c(n1)c1cc(O)c2c(c1)CNCCO2)C
• InChI: InChI=1S/C15H17N3O2/c1-9-7-17-10(2)14(18-9)11-5-12-8-16-3-4-20-15(12)13(19)6-11/h5-7,16,19H,3-4,8H2,1-2H3
• InChIKey: AANDZEGOEHJUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• 别名: 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: 9.466034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9696205
• LogD (pH = 7.4): -0.2734865
• Log P: 0.5158966
• 摩尔折射率: 75.4145 cm^3
• 极化性: 30.617262 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -0.8
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 1