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

• ChemBase编号: 466960
• 分子式: C25H33ClN2O4
• 平均质量: 460.99352
• 单一同位素质量: 460.21288523
• SMILES: N1(Cc2cc3CN(Cc4c(cc(c(c4)OC)OC)Cl)CCOc3cc2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3)CN2C[C@H](C)O[C@@H](C2)C)c(cc1OC)Cl
• InChI: InChI=1S/C25H33ClN2O4/c1-17-12-28(13-18(2)32-17)14-19-5-6-23-21(9-19)16-27(7-8-31-23)15-20-10-24(29-3)25(30-4)11-22(20)26/h5-6,9-11,17-18H,7-8,12-16H2,1-4H3/t17-,18+
• InChIKey: GWXBKSQJTBLPMV-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-chloro-4,5-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): 1.9301428
• LogD (pH = 7.4): 3.94718
• Log P: 4.154668
• 摩尔折射率: 127.8935 cm^3
• 极化性: 50.035515 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: 4.96
• LOG S: -1.79
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 4