7-(5-methylthiophen-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 708719
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1cnccc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1cccnc1
• InChI: InChI=1S/C20H20N2O2S/c1-14-4-5-19(25-14)16-9-17-13-22(12-15-3-2-6-21-11-15)7-8-24-20(17)18(23)10-16/h2-6,9-11,23H,7-8,12-13H2,1H3
• InChIKey: SXPQSNOHGWMZAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.523156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7761354
• LogD (pH = 7.4): 3.7985768
• Log P: 3.858916
• 摩尔折射率: 100.6139 cm^3
• 极化性: 39.830902 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 2.64
• LOG S: -1.72
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3