4-(6-methylpyridine-3-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 410750
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: N1(C(=O)c2cnc(cc2)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H19N3O3/c1-14-4-5-16(12-23-14)21(26)24-7-8-27-20-18(13-24)9-17(10-19(20)25)15-3-2-6-22-11-15/h2-6,9-12,25H,7-8,13H2,1H3
• InChIKey: DEOKKKNTKBUIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methylpyridine-3-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(6-methylpyridine-3-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(6-methylpyridin-3-yl)carbonyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.37

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.601282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6182455
• LogD (pH = 7.4): 1.7023089
• Log P: 1.7062005
• 摩尔折射率: 101.4314 cm^3
• 极化性: 39.741005 Å^3
• 极化表面积: 75.55 Å^2