7-(2-methylphenyl)-4-(pyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 702179
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: N1(C(=O)c2ncccc2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccccn1)c1ccccc1C
• InChI: InChI=1S/C22H20N2O3/c1-15-6-2-3-7-18(15)16-12-17-14-24(10-11-27-21(17)20(25)13-16)22(26)19-8-4-5-9-23-19/h2-9,12-13,25H,10-11,14H2,1H3
• InChIKey: DZGYORICONEVFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6917284
• LogD (pH = 7.4): 3.6893234
• Log P: 3.6917744
• 摩尔折射率: 103.666 cm^3
• 极化性: 40.650322 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.71
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2