5-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 693576
• 分子式: C21H16N4O3
• 平均质量: 372.37674
• 单一同位素质量: 372.12224039
• SMILES: N1(C(=O)c2cnc(C#N)cc2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H16N4O3/c22-10-18-4-3-15(12-24-18)21(27)25-6-7-28-20-17(13-25)8-16(9-19(20)26)14-2-1-5-23-11-14/h1-5,8-9,11-12,26H,6-7,13H2
• InChIKey: JZDYETMNJUXMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyridine-2-carbonitrile
• 别名: 5-[(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.60128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7573717
• LogD (pH = 7.4): 1.8132575
• Log P: 1.8167769
• 摩尔折射率: 102.1895 cm^3
• 极化性: 39.813026 Å^3
• 极化表面积: 99.34 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: 0.17
• LOG S: -3.63
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 2