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

• ChemBase编号: 351644
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: N1(C(=O)c2ccncc2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C22H20N2O3/c1-15-4-2-3-5-19(15)17-12-18-14-24(10-11-27-21(18)20(25)13-17)22(26)16-6-8-23-9-7-16/h2-9,12-13,25H,10-11,14H2,1H3
• InChIKey: NRAUJDXAENILMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.30311
• LogD (pH = 7.4): 3.3034382
• Log P: 3.3059242
• 摩尔折射率: 104.038 cm^3
• 极化性: 40.644596 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: 1.83
• LOG S: -3.39
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2