3-{2-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 528351
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H17N5O4/c24-14-7-12(11-2-1-3-19-9-11)6-13-10-23(4-5-27-17(13)14)16(25)8-15-20-18(26)22-21-15/h1-3,6-7,9,24H,4-5,8,10H2,(H2,20,21,22,26)
• InChIKey: OTXYKZMBXLXPFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.436508
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.4342064
• LogD (pH = 7.4): 0.4576178
• Log P: 0.49404407
• 摩尔折射率: 95.1923 cm^3
• 极化性: 37.397366 Å^3
• 极化表面积: 116.15 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: 6
• 质子供体: 3
• Log P: -0.94
• LOG S: -2.39
• 极化表面积: 124.2 Å^2
• 可自由旋转的化学键: 3