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

• ChemBase编号: 720387
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1)c1c(cncc1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccncc1C)c1cccnc1
• InChI: InChI=1S/C21H19N3O3/c1-14-11-23-6-4-18(14)21(26)24-7-8-27-20-17(13-24)9-16(10-19(20)25)15-3-2-5-22-12-15/h2-6,9-12,25H,7-8,13H2,1H3
• InChIKey: RXQMBVFYVKKAJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0198534
• LogD (pH = 7.4): 2.0846176
• Log P: 2.0882518
• 摩尔折射率: 101.8811 cm^3
• 极化性: 39.741306 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2