N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 327935
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: n1c(CC(=O)NCCOC23CC4(CC(C2)(CC(C3)C4)C)C)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCOC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C20H30N2O2S/c1-14-22-16(10-25-14)6-17(23)21-4-5-24-20-9-15-7-18(2,12-20)11-19(3,8-15)13-20/h10,15H,4-9,11-13H2,1-3H3,(H,21,23)
• InChIKey: ZZXZSGGZIWANDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.439696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8386028
• LogD (pH = 7.4): 2.8399434
• Log P: 2.8399606
• 摩尔折射率: 98.9721 cm^3
• 极化性: 39.05053 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.76
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6