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

• ChemBase编号: 341207
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(n(nc1)C)C)CN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(Cc2c(O1)cccc2)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H25N3O2/c1-16-18(12-23-24(16)2)14-25-13-17-8-4-6-10-20(17)27-22(15-25)19-9-5-7-11-21(19)26-3/h4-12,22H,13-15H2,1-3H3
• InChIKey: LYIWJTYZVPXMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-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): 1.5229604
• LogD (pH = 7.4): 3.1803162
• Log P: 3.5639098
• 摩尔折射率: 118.5066 cm^3
• 极化性: 41.200165 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: 3.74
• LOG S: -4.36
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3