1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-phenylprop-2-yn-1-one

• ChemBase编号: 864322
• 分子式: C25H27NO3
• 平均质量: 389.48678
• 单一同位素质量: 389.19909373
• SMILES: N1(C(=O)C#Cc2ccccc2)Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O)C#Cc1ccccc1
• InChI: InChI=1S/C25H27NO3/c27-24(14-11-19-7-3-1-4-8-19)26-15-16-29-23-13-12-21(17-22(23)18-26)25(28)20-9-5-2-6-10-20/h1,3-4,7-8,12-13,17,20,25,28H,2,5-6,9-10,15-16,18H2
• InChIKey: SOZYKNIGLYUETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-{7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-phenylprop-2-yn-1-one
• 别名: cyclohexyl[4-(3-phenyl-2-propynoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.211353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5945907
• LogD (pH = 7.4): 4.5945907
• Log P: 4.5945907
• 摩尔折射率: 111.4018 cm^3
• 极化性: 43.79372 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: 4.42
• LOG S: -6.4
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4