4-(pyrazine-2-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 774278
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: N1(C(=O)c2nccnc2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1cnccn1)c1cccnc1
• InChI: InChI=1S/C19H16N4O3/c24-17-9-14(13-2-1-3-20-10-13)8-15-12-23(6-7-26-18(15)17)19(25)16-11-21-4-5-22-16/h1-5,8-11,24H,6-7,12H2
• InChIKey: KBLGNPRLRWBTAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrazine-2-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(pyrazine-2-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(pyrazin-2-ylcarbonyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6836032
• LogD (pH = 7.4): 0.73948884
• Log P: 0.74300826
• 摩尔折射率: 94.311 cm^3
• 极化性: 37.089523 Å^3
• 极化表面积: 88.44 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: -0.22
• LOG S: -2.86
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 2