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

• ChemBase编号: 668614
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)Cc2c(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)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H28N2O5/c1-16-11-25(12-17(2)31-16)13-18-3-5-21-20(9-18)14-26(7-8-28-21)24(27)19-4-6-22-23(10-19)30-15-29-22/h3-6,9-10,16-17H,7-8,11-15H2,1-2H3/t16-,17+
• InChIKey: PJVWHVDRLCIQFX-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxole-5-carbonyl)-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2H-1,3-benzodioxole-5-carbonyl)-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1,3-benzodioxol-5-ylcarbonyl)-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): 1.227852
• LogD (pH = 7.4): 2.6650252
• Log P: 2.845795
• 摩尔折射率: 116.2583 cm^3
• 极化性: 45.07558 Å^3
• 极化表面积: 60.47 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: 6
• 质子供体: 0
• Log P: 3.39
• LOG S: -2.48
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 3