2-(2-methoxyphenyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 728869
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(CC(Oc2c(C1)cccc2)c1c(OC)cccc1)Cc1cn(nc1)C
• Canonical SMILES: COc1ccccc1C1CN(Cc2cnn(c2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-23-12-16(11-22-23)13-24-14-17-7-3-5-9-19(17)26-21(15-24)18-8-4-6-10-20(18)25-2/h3-12,21H,13-15H2,1-2H3
• InChIKey: SNJSAQBTDULAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-(2-methoxyphenyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5535728
• LogD (pH = 7.4): 3.1047828
• Log P: 3.3643484
• 摩尔折射率: 113.3569 cm^3
• 极化性: 39.43619 Å^3
• 极化表面积: 39.52 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: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.96
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3