(2S)-3-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-ol

• ChemBase编号: 724687
• 分子式: C19H25NO3S
• 平均质量: 347.4717
• 单一同位素质量: 347.15551467
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)C[C@@H](CO)C
• Canonical SMILES: OC[C@H](CN1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C)C
• InChI: InChI=1S/C19H25NO3S/c1-13(12-21)10-20-6-7-23-19-16(11-20)8-15(9-17(19)22-3)18-5-4-14(2)24-18/h4-5,8-9,13,21H,6-7,10-12H2,1-3H3/t13-/m0/s1
• InChIKey: GWNGQQWNPHZZIK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-ol
• IUPAC传统名: (2S)-3-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-ol
• 别名: (2S)-3-[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-methylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.440276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1234331
• LogD (pH = 7.4): 2.8407772
• Log P: 3.3471906
• 摩尔折射率: 98.2146 cm^3
• 极化性: 39.18739 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.12
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5