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

• ChemBase编号: 349426
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N1(Cc2cc3CN(Cc4cc(c(cc4)OC)OC)CCOc3cc2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCOc2c(C1)cc(cc2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C25H34N2O4/c1-18-13-27(14-19(2)31-18)16-20-5-7-23-22(11-20)17-26(9-10-30-23)15-21-6-8-24(28-3)25(12-21)29-4/h5-8,11-12,18-19H,9-10,13-17H2,1-4H3/t18-,19+
• InChIKey: NCQGCSQYPWPJKF-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethoxyphenyl)methyl]-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3,4-dimethoxyphenyl)methyl]-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3,4-dimethoxybenzyl)-7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]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): 0.71566087
• LogD (pH = 7.4): 3.2426338
• Log P: 3.5506234
• 摩尔折射率: 123.0887 cm^3
• 极化性: 48.170357 Å^3
• 极化表面积: 43.4 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: 0
• Log P: 4.17
• LOG S: -1.37
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 4