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

• ChemBase编号: 461692
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: n1(ncc(c1)CN1Cc2c(OCC1)ccc(c2)CN1C[C@@H](O[C@@H](C1)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCOc2c(C1)cc(cc2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C27H34N4O3/c1-20-14-30(15-21(2)34-20)16-22-8-9-26-24(12-22)19-29(10-11-33-26)17-23-13-28-31(18-23)25-6-4-5-7-27(25)32-3/h4-9,12-13,18,20-21H,10-11,14-17,19H2,1-3H3/t20-,21+
• InChIKey: LUAHAOQZTKBCFM-OYRHEFFESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.077292
• LogD (pH = 7.4): 3.5136144
• Log P: 3.7941132
• 摩尔折射率: 134.9872 cm^3
• 极化性: 52.74129 Å^3
• 极化表面积: 51.99 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: 7
• 质子供体: 0
• Log P: 4.81
• LOG S: -3.71
• 极化表面积: 51.99 Å^2
• 可自由旋转的化学键: 5