2-methyl-4-[5-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)furan-2-yl]but-3-yn-2-ol

• ChemBase编号: 566639
• 分子式: C25H23NO4
• 平均质量: 401.45442
• 单一同位素质量: 401.16270822
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(N1CC(Oc2c(C1)cccc2)c1ccccc1)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C25H23NO4/c1-25(2,28)15-14-20-12-13-22(29-20)24(27)26-16-19-10-6-7-11-21(19)30-23(17-26)18-8-4-3-5-9-18/h3-13,23,28H,16-17H2,1-2H3
• InChIKey: MJWDFAARNGDTDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.834649
• LogD (pH = 7.4): 3.8346488
• Log P: 3.834649
• 摩尔折射率: 112.0926 cm^3
• 极化性: 43.407677 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -6.39
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 4