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

• ChemBase编号: 522153
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)C2NCCOC2)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)C1COCCN1
• InChI: InChI=1S/C20H24N4O4/c1-12-9-22-13(2)18(23-12)14-7-15-10-24(4-6-28-19(15)17(25)8-14)20(26)16-11-27-5-3-21-16/h7-9,16,21,25H,3-6,10-11H2,1-2H3
• InChIKey: ABPMDPDMVYPPOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.40887
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6736592
• LogD (pH = 7.4): -0.2904602
• Log P: -0.12884705
• 摩尔折射率: 101.9345 cm^3
• 极化性: 41.00039 Å^3
• 极化表面积: 96.81 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: 7
• 质子供体: 2
• Log P: -0.34
• LOG S: -3.02
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 2