N-(5-hydroxyadamantan-2-yl)-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 690554
• 分子式: C28H34N2O4
• 平均质量: 462.58056
• 单一同位素质量: 462.25185758
• SMILES: C1(Oc2c(CN(C1)CC(=O)NC1C3CC4(CC1CC(C3)C4)O)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NC2C3CC4CC2CC(C3)(C4)O)Cc2c(O1)cccc2
• InChI: InChI=1S/C28H34N2O4/c1-33-24-9-5-3-7-22(24)25-16-30(15-19-6-2-4-8-23(19)34-25)17-26(31)29-27-20-10-18-11-21(27)14-28(32,12-18)13-20/h2-9,18,20-21,25,27,32H,10-17H2,1H3,(H,29,31)
• InChIKey: GKAIWZBEIMWAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-hydroxyadamantan-2-yl)-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-(5-hydroxyadamantan-2-yl)-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-(5-hydroxy-2-adamantyl)-2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.618752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8499218
• LogD (pH = 7.4): 2.905514
• Log P: 2.9673274
• 摩尔折射率: 129.7767 cm^3
• 极化性: 51.17022 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -5.36
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4