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

• ChemBase编号: 469611
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: N1(C(=O)C2CCOCC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C1CCOCC1
• InChI: InChI=1S/C20H23NO4S/c1-13-2-3-18(26-13)15-10-16-12-21(6-9-25-19(16)17(22)11-15)20(23)14-4-7-24-8-5-14/h2-3,10-11,14,22H,4-9,12H2,1H3
• InChIKey: UHLKLQQPYVBJOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.999974
• LogD (pH = 7.4): 2.996765
• Log P: 3.0000155
• 摩尔折射率: 101.1801 cm^3
• 极化性: 39.984894 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.95
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2