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

• ChemBase编号: 357196
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(Cc2cc3CN(Cc4c(OCC)cccc4)CCOc3cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCOc1ccccc1CN1CCOc2c(C1)cc(cc2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C25H34N2O3/c1-4-28-24-8-6-5-7-22(24)17-26-11-12-29-25-10-9-21(13-23(25)18-26)16-27-14-19(2)30-20(3)15-27/h5-10,13,19-20H,4,11-12,14-18H2,1-3H3/t19-,20+
• InChIKey: GWWKLZIDZRVYAK-BGYRXZFFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1248598
• LogD (pH = 7.4): 3.7237573
• Log P: 4.0651026
• 摩尔折射率: 121.3741 cm^3
• 极化性: 47.50509 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 4.96
• LOG S: -2.8
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4