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

• ChemBase编号: 413216
• 分子式: C23H28F2N2O2
• 平均质量: 402.4774264
• 单一同位素质量: 402.21188459
• SMILES: N1(Cc2cc3CN(Cc4c(cc(cc4)F)F)CCOc3cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H28F2N2O2/c1-16-11-27(12-17(2)29-16)13-18-3-6-23-20(9-18)15-26(7-8-28-23)14-19-4-5-21(24)10-22(19)25/h3-6,9-10,16-17H,7-8,11-15H2,1-2H3/t16-,17+
• InChIKey: CGZURBDDXJGMMT-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-difluorophenyl)methyl]-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,4-difluorophenyl)methyl]-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,4-difluorobenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9866338
• LogD (pH = 7.4): 3.9475603
• Log P: 4.1513696
• 摩尔折射率: 110.5951 cm^3
• 极化性: 42.44791 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.8
• LOG S: -3.1
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4