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

• ChemBase编号: 442401
• 分子式: C23H26F2N2O3
• 平均质量: 416.4609464
• 单一同位素质量: 416.19114914
• SMILES: C(=O)(c1c(cc(cc1)F)F)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)c1ccc(cc1F)F
• InChI: InChI=1S/C23H26F2N2O3/c1-15-11-26(12-16(2)30-15)13-17-3-6-22-18(9-17)14-27(7-8-29-22)23(28)20-5-4-19(24)10-21(20)25/h3-6,9-10,15-16H,7-8,11-14H2,1-2H3/t15-,16+
• InChIKey: OKFJHIGXRVGMLH-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-difluorobenzoyl)-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,4-difluorobenzoyl)-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,4-difluorobenzoyl)-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): 1.8900224
• LogD (pH = 7.4): 3.3271956
• Log P: 3.5079653
• 摩尔折射率: 110.9242 cm^3
• 极化性: 41.967335 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.83
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3