4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 625348
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C20H22N4O2/c1-14-18(11-23(2)22-14)13-24-6-7-26-20-17(12-24)8-16(9-19(20)25)15-4-3-5-21-10-15/h3-5,8-11,25H,6-7,12-13H2,1-2H3
• InChIKey: GDGBDSMCJLQHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.603595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6678888
• LogD (pH = 7.4): 1.9006135
• Log P: 1.9951373
• 摩尔折射率: 112.1626 cm^3
• 极化性: 39.74575 Å^3
• 极化表面积: 63.41 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: 1.7
• LOG S: -3.4
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3