2-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 789352
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)c(C(=O)N)cccn1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncccc1C(=O)N)c1cccnc1
• InChI: InChI=1S/C20H18N4O3/c21-19(26)16-4-2-6-23-20(16)24-7-8-27-18-15(12-24)9-14(10-17(18)25)13-3-1-5-22-11-13/h1-6,9-11,25H,7-8,12H2,(H2,21,26)
• InChIKey: QLOPWMAVXRVXAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601417
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6401963
• LogD (pH = 7.4): 1.8245288
• Log P: 1.8299795
• 摩尔折射率: 101.7886 cm^3
• 极化性: 39.11535 Å^3
• 极化表面积: 101.57 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: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.48
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 3