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

• ChemBase编号: 543917
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2C[C@@H](O[C@@H](C2)C)C)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C28H32N2O5/c1-19-15-29(16-20(2)34-19)17-21-4-9-25-23(14-21)18-30(12-13-33-25)28(31)27-11-10-26(35-27)22-5-7-24(32-3)8-6-22/h4-11,14,19-20H,12-13,15-18H2,1-3H3/t19-,20+
• InChIKey: KGNRLICTXFEHBC-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-(4-methoxyphenyl)furan-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-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-[5-(4-methoxyphenyl)-2-furoyl]-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): 2.0744226
• LogD (pH = 7.4): 3.5115943
• Log P: 3.6923633
• 摩尔折射率: 134.3592 cm^3
• 极化性: 52.938835 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: 4.84
• LOG S: -3.95
• 极化表面积: 64.38 Å^2
• 可自由旋转的化学键: 4