4-(5-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}furan-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 497622
• 分子式: C28H29NO5
• 平均质量: 459.53356
• 单一同位素质量: 459.20457303
• SMILES: c1(C(=O)N2Cc3cc(C(c4ccccc4)OCC)ccc3OCC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCOC(c1ccc2c(c1)CN(CCO2)C(=O)c1ccc(o1)C#CC(O)(C)C)c1ccccc1
• InChI: InChI=1S/C28H29NO5/c1-4-32-26(20-8-6-5-7-9-20)21-10-12-24-22(18-21)19-29(16-17-33-24)27(30)25-13-11-23(34-25)14-15-28(2,3)31/h5-13,18,26,31H,4,16-17,19H2,1-3H3
• InChIKey: YBECNKAXKLRDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}furan-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}furan-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[7-[ethoxy(phenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-2-furyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0672336
• LogD (pH = 7.4): 4.0672336
• Log P: 4.0672336
• 摩尔折射率: 128.4083 cm^3
• 极化性: 49.619614 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.21
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 5