1-{6-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 780529
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(c2ncc(C(=O)C)cc2)C1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ccc(cn1)C(=O)C)c1cccnc1
• InChI: InChI=1S/C21H19N3O3/c1-14(25)15-4-5-20(23-12-15)24-7-8-27-21-18(13-24)9-17(10-19(21)26)16-3-2-6-22-11-16/h2-6,9-12,26H,7-8,13H2,1H3
• InChIKey: DCFTZVALJSBHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridin-3-yl}ethanone
• 别名: 1-[6-(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)pyridin-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 9.601448
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3554845
• LogD (pH = 7.4): 2.531678
• Log P: 2.5369868
• 摩尔折射率: 103.113 cm^3
• 极化性: 40.019966 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 1.84
• LOG S: -3.41
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3