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

• ChemBase编号: 367534
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c2)c2c(C)cccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cn(nc1C)C)c1ccccc1C
• InChI: InChI=1S/C23H27N3O2/c1-16-7-5-6-8-21(16)18-11-19-14-26(15-20-13-25(3)24-17(20)2)9-10-28-23(19)22(12-18)27-4/h5-8,11-13H,9-10,14-15H2,1-4H3
• InChIKey: VBKHPMNGXDKPKT-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-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(1,3-dimethylpyrazol-4-yl)methyl]-9-methoxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-methoxy-7-(2-methylphenyl)-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): 2.2678068
• LogD (pH = 7.4): 3.6961641
• Log P: 3.8721251
• 摩尔折射率: 123.843 cm^3
• 极化性: 44.346523 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: 3.81
• LOG S: -4.39
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3