7-(pyridin-3-yl)-4-(trimethyl-1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 785525
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)c(nn(c1C)C)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1c(C)nn(c1C)C)c1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-13-19(14(2)24(3)23-13)21(27)25-7-8-28-20-17(12-25)9-16(10-18(20)26)15-5-4-6-22-11-15/h4-6,9-11,26H,7-8,12H2,1-3H3
• InChIKey: WSKBWYGWUJZKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridin-3-yl)-4-(trimethyl-1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(pyridin-3-yl)-4-(trimethylpyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-pyridin-3-yl-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.60128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4914039
• LogD (pH = 7.4): 1.5477688
• Log P: 1.5512943
• 摩尔折射率: 117.6414 cm^3
• 极化性: 40.97282 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.5
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 2