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

• ChemBase编号: 510738
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2C[C@@H](O[C@@H](C2)C)C)oc(cc1)Oc1ccccc1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C27H30N2O5/c1-19-15-28(16-20(2)32-19)17-21-8-9-24-22(14-21)18-29(12-13-31-24)27(30)25-10-11-26(34-25)33-23-6-4-3-5-7-23/h3-11,14,19-20H,12-13,15-18H2,1-2H3/t19-,20+
• InChIKey: AZZVYXMJDOYXSY-BGYRXZFFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2544456
• LogD (pH = 7.4): 3.6916175
• Log P: 3.8723865
• 摩尔折射率: 128.3764 cm^3
• 极化性: 49.80634 Å^3
• 极化表面积: 64.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.86
• LOG S: -4.27
• 极化表面积: 64.38 Å^2
• 可自由旋转的化学键: 5