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

• ChemBase编号: 350251
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: N1(c2c(nccn2)OC)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: COc1nccnc1N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C20H21N5O3/c1-12-10-23-13(2)17(24-12)14-8-15-11-25(6-7-28-18(15)16(26)9-14)19-20(27-3)22-5-4-21-19/h4-5,8-10,26H,6-7,11H2,1-3H3
• InChIKey: QDCKDDASBBTPOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.407124
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.6292413
• LogD (pH = 7.4): 1.6251495
• Log P: 1.6293714
• 摩尔折射率: 103.9841 cm^3
• 极化性: 40.555138 Å^3
• 极化表面积: 93.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.01
• 极化表面积: 93.49 Å^2
• 可自由旋转的化学键: 3