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

• ChemBase编号: 696735
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H21N3O4/c1-2-4-17-11-18(23-28-17)21(26)24-7-8-27-20-16(13-24)9-15(10-19(20)25)14-5-3-6-22-12-14/h3,5-6,9-12,25H,2,4,7-8,13H2,1H3
• InChIKey: ORZOTUYKAQYLQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-propyl-1,2-oxazole-3-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5-propyl-1,2-oxazole-3-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(5-propylisoxazol-3-yl)carbonyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.650146
• LogD (pH = 7.4): 2.7060316
• Log P: 2.7095509
• 摩尔折射率: 104.3415 cm^3
• 极化性: 40.317413 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.58
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4