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

• ChemBase编号: 542800
• 分子式: C19H21NO5S
• 平均质量: 375.43874
• 单一同位素质量: 375.11404378
• SMILES: N1(C(=O)C2OCCOC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C1COCCO1
• InChI: InChI=1S/C19H21NO5S/c1-12-2-3-17(26-12)13-8-14-10-20(4-5-25-18(14)15(21)9-13)19(22)16-11-23-6-7-24-16/h2-3,8-9,16,21H,4-7,10-11H2,1H3
• InChIKey: RTLKLKNYVFKMBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3983028
• LogD (pH = 7.4): 2.3950934
• Log P: 2.3983438
• 摩尔折射率: 97.7026 cm^3
• 极化性: 38.856926 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.64
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 2