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

• ChemBase编号: 658397
• 分子式: C19H17NO4S
• 平均质量: 355.40758
• 单一同位素质量: 355.08782903
• SMILES: N1(C(=O)c2occc2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccco1
• InChI: InChI=1S/C19H17NO4S/c1-12-4-5-17(25-12)13-9-14-11-20(19(22)16-3-2-7-23-16)6-8-24-18(14)15(21)10-13/h2-5,7,9-10,21H,6,8,11H2,1H3
• InChIKey: AGWYGBMPMMFRBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.52109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4933896
• LogD (pH = 7.4): 3.49018
• Log P: 3.4934306
• 摩尔折射率: 95.4908 cm^3
• 极化性: 37.068195 Å^3
• 极化表面积: 62.91 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: 2.89
• LOG S: -4.26
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 2