2-(4-chloro-2-methylphenoxy)-1-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 626002
• 分子式: C25H31ClN2O4
• 平均质量: 458.97764
• 单一同位素质量: 458.19723516
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)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)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C25H31ClN2O4/c1-17-10-22(26)5-7-23(17)31-16-25(29)28-8-9-30-24-6-4-20(11-21(24)15-28)14-27-12-18(2)32-19(3)13-27/h4-7,10-11,18-19H,8-9,12-16H2,1-3H3/t18-,19+
• InChIKey: SGTXHGMBDYEWQC-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-[(4-chloro-2-methylphenoxy)acetyl]-7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 16.520327
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3847942
• LogD (pH = 7.4): 3.82198
• Log P: 4.0027566
• 摩尔折射率: 125.629 cm^3
• 极化性: 48.9672 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 4.89
• LOG S: -3.95
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5