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

• ChemBase编号: 491887
• 分子式: C19H19NO3S
• 平均质量: 341.42406
• 单一同位素质量: 341.10856447
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1cocc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1cocc1
• InChI: InChI=1S/C19H19NO3S/c1-13-2-3-18(24-13)15-8-16-11-20(10-14-4-6-22-12-14)5-7-23-19(16)17(21)9-15/h2-4,6,8-9,12,21H,5,7,10-11H2,1H3
• InChIKey: RDAQZHRSTUHWCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(furan-3-ylmethyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(3-furylmethyl)-7-(5-methyl-2-thienyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1346421
• LogD (pH = 7.4): 4.1565347
• Log P: 4.216834
• 摩尔折射率: 95.2842 cm^3
• 极化性: 37.581863 Å^3
• 极化表面积: 45.84 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: 3.3
• LOG S: -3.5
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 3