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

• ChemBase编号: 437701
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: N1(C(=O)c2cc(ncc2)OC)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H19N3O4/c1-27-19-11-14(4-6-23-19)21(26)24-7-8-28-20-17(13-24)9-16(10-18(20)25)15-3-2-5-22-12-15/h2-6,9-12,25H,7-8,13H2,1H3
• InChIKey: AVOBHZUTERCHDF-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.9521872
• LogD (pH = 7.4): 2.008097
• Log P: 2.0116167
• 摩尔折射率: 103.6166 cm^3
• 极化性: 40.49737 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.08
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 3