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

• ChemBase编号: 483313
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: n1c(csc1CN1Cc2c(OCC1)ccc(c2)CN1C[C@H](O[C@H](C1)C)C)c1ccccc1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H31N3O2S/c1-19-13-29(14-20(2)31-19)15-21-8-9-25-23(12-21)16-28(10-11-30-25)17-26-27-24(18-32-26)22-6-4-3-5-7-22/h3-9,12,18-20H,10-11,13-17H2,1-2H3/t19-,20+
• InChIKey: PKVGPEUZSHBPJM-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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): 2.2908003
• LogD (pH = 7.4): 4.4085207
• Log P: 4.631001
• 摩尔折射率: 129.4619 cm^3
• 极化性: 51.881065 Å^3
• 极化表面积: 37.83 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: 4.96
• LOG S: -3.1
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5