N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(3-hydroxyadamantan-1-yl)acetamide

• ChemBase编号: 718550
• 分子式: C20H25F2NO3
• 平均质量: 365.4142064
• 单一同位素质量: 365.18025011
• SMILES: c1(c(c(CNC(=O)CC23CC4(CC(C3)CC(C2)C4)O)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C20H25F2NO3/c1-26-15-3-2-14(17(21)18(15)22)10-23-16(24)9-19-5-12-4-13(6-19)8-20(25,7-12)11-19/h2-3,12-13,25H,4-11H2,1H3,(H,23,24)
• InChIKey: FWUDLDTZCZJTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(3-hydroxyadamantan-1-yl)acetamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(3-hydroxyadamantan-1-yl)acetamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-2-(3-hydroxy-1-adamantyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.154805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2661421
• LogD (pH = 7.4): 2.2661424
• Log P: 2.2661426
• 摩尔折射率: 92.8471 cm^3
• 极化性: 35.838257 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.74
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5