4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 422128
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(noc1C1CC1)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1noc(n1)C1CC1)c1cccnc1
• InChI: InChI=1S/C19H18N4O3/c24-16-9-14(13-2-1-5-20-10-13)8-15-11-23(6-7-25-17(15)16)19-21-18(26-22-19)12-3-4-12/h1-2,5,8-10,12,24H,3-4,6-7,11H2
• InChIKey: XNINTVDMNHSTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8028212
• LogD (pH = 7.4): 2.8587077
• Log P: 2.862227
• 摩尔折射率: 96.9556 cm^3
• 极化性: 37.003613 Å^3
• 极化表面积: 84.51 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: 1
• Log P: 0.2
• LOG S: -1.93
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 3