N-{2-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}acetamide

• ChemBase编号: 740071
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CNC(=O)C)C1
• Canonical SMILES: CC(=O)NCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C18H19N3O4/c1-12(22)20-10-17(24)21-5-6-25-18-15(11-21)7-14(8-16(18)23)13-3-2-4-19-9-13/h2-4,7-9,23H,5-6,10-11H2,1H3,(H,20,22)
• InChIKey: ZJFWYIVZYPQMOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.600913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22635974
• LogD (pH = 7.4): -0.17047633
• Log P: -0.16695492
• 摩尔折射率: 91.1298 cm^3
• 极化性: 36.23487 Å^3
• 极化表面积: 91.76 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: -0.05
• LOG S: -2.96
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3