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

• ChemBase编号: 773459
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C(=O)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H23N3O4/c1-14(24)22-7-3-5-19(26)23-8-9-27-20-17(13-23)10-16(11-18(20)25)15-4-2-6-21-12-15/h2,4,6,10-12,25H,3,5,7-9,13H2,1H3,(H,22,24)
• InChIKey: NSHFGQPYNFZSAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29931414
• LogD (pH = 7.4): 0.35519984
• Log P: 0.35871902
• 摩尔折射率: 100.5842 cm^3
• 极化性: 39.91407 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.11
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5