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

• ChemBase编号: 717115
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)C(Cn2nccc2)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-15(13-25-7-3-6-23-25)21(27)24-8-9-28-20-18(14-24)10-17(11-19(20)26)16-4-2-5-22-12-16/h2-7,10-12,15,26H,8-9,13-14H2,1H3
• InChIKey: NIHIYPWLHODFLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7612233
• LogD (pH = 7.4): 1.8172413
• Log P: 1.8207623
• 摩尔折射率: 116.0025 cm^3
• 极化性: 41.422775 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.02
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4