7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 453297
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1Cc2c(OCC1)ccc(c2)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCOc2c(C1)cc(cc2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C27H34N4O3/c1-19-14-31(15-20(2)34-19)16-21-4-9-26-23(12-21)17-30(10-11-33-26)18-24-13-28-29-27(24)22-5-7-25(32-3)8-6-22/h4-9,12-13,19-20H,10-11,14-18H2,1-3H3,(H,28,29)/t19-,20+
• InChIKey: VPSPZSPMIPVKMA-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.527465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7517194
• LogD (pH = 7.4): 3.5517433
• Log P: 4.045554
• 摩尔折射率: 135.0771 cm^3
• 极化性: 53.42395 Å^3
• 极化表面积: 62.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.44
• LOG S: -2.78
• 极化表面积: 62.85 Å^2
• 可自由旋转的化学键: 5