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

• ChemBase编号: 478953
• 分子式: C27H25NO3
• 平均质量: 411.4923
• 单一同位素质量: 411.18344367
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(N1CC(Oc2c(C1)cccc2)c1ccccc1)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C27H25NO3/c1-27(2,30)17-16-20-12-14-22(15-13-20)26(29)28-18-23-10-6-7-11-24(23)31-25(19-28)21-8-4-3-5-9-21/h3-15,25,30H,18-19H2,1-2H3
• InChIKey: LFSPESJFQGGRDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.709603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.854401
• LogD (pH = 7.4): 4.854401
• Log P: 4.854401
• 摩尔折射率: 119.8242 cm^3
• 极化性: 46.541348 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -7.57
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4