4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 545939
• 分子式: C26H25ClN4O3
• 平均质量: 476.9547
• 单一同位素质量: 476.16151836
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C26H25ClN4O3/c1-32-23-13-18(22-4-3-5-24(29-22)33-2)12-19-15-31(10-11-34-26(19)23)16-20-14-28-30-25(20)17-6-8-21(27)9-7-17/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,28,30)
• InChIKey: NUDAGJPWRODBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 里宾斯基五规则: false
• Acid pKa: 14.473276
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.53275
• LogD (pH = 7.4): 5.0852513
• Log P: 5.345742
• 摩尔折射率: 132.8111 cm^3
• 极化性: 53.47725 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.18
• LOG S: -5.34
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4