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

• ChemBase编号: 464095
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(nn(c1)CC)C)CN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: CCn1cc(c(n1)C)CN1Cc2ccccc2OC(C1)c1ccccc1OC
• InChI: InChI=1S/C23H27N3O2/c1-4-26-15-19(17(2)24-26)14-25-13-18-9-5-7-11-21(18)28-23(16-25)20-10-6-8-12-22(20)27-3/h5-12,15,23H,4,13-14,16H2,1-3H3
• InChIKey: VBFYYJSKQTUUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1-ethyl-3-methyl-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): 1.8770907
• LogD (pH = 7.4): 3.5077364
• Log P: 3.8525267
• 摩尔折射率: 122.697 cm^3
• 极化性: 43.042595 Å^3
• 极化表面积: 39.52 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: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.68
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3