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

• ChemBase编号: 415692
• 分子式: C29H30N2O3
• 平均质量: 454.5601
• 单一同位素质量: 454.22564283
• SMILES: O1C(CN(Cc2c1cccc2)CCNC(=O)c1cc(C#CC(O)(C)C)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C29H30N2O3/c1-29(2,33)16-15-22-9-8-13-24(19-22)28(32)30-17-18-31-20-25-12-6-7-14-26(25)34-27(21-31)23-10-4-3-5-11-23/h3-14,19,27,33H,17-18,20-21H2,1-2H3,(H,30,32)
• InChIKey: ANEPSTDZXUKONQ-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-phenyl-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-phenyl-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-phenyl-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): 2.7235427
• LogD (pH = 7.4): 4.3320155
• Log P: 4.6493697
• 摩尔折射率: 132.9466 cm^3
• 极化性: 51.755104 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: 4.11
• LOG S: -7.25
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7