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

• ChemBase编号: 752056
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C(=O)COCCCC
• Canonical SMILES: CCCCOCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H24N2O4/c1-2-3-8-25-14-19(24)22-7-9-26-20-17(13-22)10-16(11-18(20)23)15-5-4-6-21-12-15/h4-6,10-12,23H,2-3,7-9,13-14H2,1H3
• InChIKey: QPSHVFOGDWWSNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.028701
• LogD (pH = 7.4): 2.0845866
• Log P: 2.0881057
• 摩尔折射率: 98.6533 cm^3
• 极化性: 39.395393 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.61
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6