5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 556579
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: c1(oc(C#CC(O)(C)C)cc1)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C27H28N2O4/c1-27(2,31)15-14-22-12-13-24(32-22)26(30)28-16-17-29-18-21-10-6-7-11-23(21)33-25(19-29)20-8-4-3-5-9-20/h3-13,25,31H,16-19H2,1-2H3,(H,28,30)
• InChIKey: ACBIRMGVYNRQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.467105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9519033
• LogD (pH = 7.4): 3.4267344
• Log P: 3.6296175
• 摩尔折射率: 125.215 cm^3
• 极化性: 48.61758 Å^3
• 极化表面积: 74.94 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: 2
• Log P: 3.28
• LOG S: -6.79
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7