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

• ChemBase编号: 642935
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)C2COCC2)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)C1COCC1
• InChI: InChI=1S/C20H23N3O4/c1-12-9-21-13(2)18(22-12)15-7-16-10-23(20(25)14-3-5-26-11-14)4-6-27-19(16)17(24)8-15/h7-9,14,24H,3-6,10-11H2,1-2H3
• InChIKey: OJDBZLBIASTWES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.407005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.501507
• LogD (pH = 7.4): 0.49736872
• Log P: 0.50159115
• 摩尔折射率: 98.9761 cm^3
• 极化性: 39.471905 Å^3
• 极化表面积: 84.78 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: 1
• Log P: 0.46
• LOG S: -2.29
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 2