4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 822009
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cn(nc1C)C)c1cccc(c1)OC
• InChI: InChI=1S/C23H27N3O3/c1-16-20(13-25(2)24-16)15-26-8-9-29-23-19(14-26)10-18(12-22(23)28-4)17-6-5-7-21(11-17)27-3/h5-7,10-13H,8-9,14-15H2,1-4H3
• InChIKey: OPULQEAOPLHISF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6169811
• LogD (pH = 7.4): 3.0319703
• Log P: 3.2010326
• 摩尔折射率: 125.265 cm^3
• 极化性: 45.077698 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.75
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 3