5-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 450607
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C22H24FN3O3/c1-27-19-8-7-15(11-18(19)23)21-17(12-24-25-21)14-26-9-4-10-29-22-16(13-26)5-3-6-20(22)28-2/h3,5-8,11-12H,4,9-10,13-14H2,1-2H3,(H,24,25)
• InChIKey: TWAATSFKVGNKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• Acid pKa: 14.4717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2254949
• LogD (pH = 7.4): 2.9635386
• Log P: 3.5344982
• 摩尔折射率: 110.1673 cm^3
• 极化性: 43.037132 Å^3
• 极化表面积: 59.61 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: 1
• Log P: 3.93
• LOG S: -3.3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3