(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase编号: 539476
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(nc(cc1C)C)c1cc(CN2Cc3c(OCC2)ccc(c3)CO)ccc1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C22H25N3O2/c1-16-10-17(2)25(23-16)21-5-3-4-18(12-21)13-24-8-9-27-22-7-6-19(15-26)11-20(22)14-24/h3-7,10-12,26H,8-9,13-15H2,1-2H3
• InChIKey: NVEFYYCPLBXXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC传统名: (4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• 别名: {4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9239262
• LogD (pH = 7.4): 2.5796812
• Log P: 2.9593198
• 摩尔折射率: 108.6263 cm^3
• 极化性: 41.82796 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.22
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4