3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}benzamide

• ChemBase编号: 660747
• 分子式: C27H28N2O3S
• 平均质量: 460.58782
• 单一同位素质量: 460.18206377
• SMILES: O1C(c2cscc2)CN(Cc2c1cccc2)CCNC(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C27H28N2O3S/c1-27(2,31)12-10-20-6-5-8-21(16-20)26(30)28-13-14-29-17-22-7-3-4-9-24(22)32-25(18-29)23-11-15-33-19-23/h3-9,11,15-16,19,25,31H,13-14,17-18H2,1-2H3,(H,28,30)
• InChIKey: BBQRGOUXUWOAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}benzamide
• 别名: 3-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.672477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8963175
• LogD (pH = 7.4): 4.2769756
• Log P: 4.4298115
• 摩尔折射率: 130.0524 cm^3
• 极化性: 50.389244 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -7.62
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7