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

• ChemBase编号: 480631
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1Cc2c(OCC1)ccc(c2)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C28H33N3O3/c1-18-5-7-26-24(11-18)25(12-19(2)29-26)28(32)31-9-10-33-27-8-6-22(13-23(27)17-31)16-30-14-20(3)34-21(4)15-30/h5-8,11-13,20-21H,9-10,14-17H2,1-4H3/t20-,21+
• InChIKey: ACRQKMSCHSUUGY-OYRHEFFESA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(2,6-dimethylquinoline-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(2,6-dimethylquinoline-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-[(2,6-dimethyl-4-quinolinyl)carbonyl]-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): 2.402078
• LogD (pH = 7.4): 3.8441749
• Log P: 4.0250077
• 摩尔折射率: 134.0454 cm^3
• 极化性: 52.760845 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -4.9
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3