2-(adamantan-1-yl)-N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}acetamide

• ChemBase编号: 776513
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: n1c(c(sc1COC)CNC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: COCc1sc(c(n1)C)CNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H28N2O2S/c1-12-16(24-18(21-12)11-23-2)10-20-17(22)9-19-6-13-3-14(7-19)5-15(4-13)8-19/h13-15H,3-11H2,1-2H3,(H,20,22)
• InChIKey: LECWDLFSHJOCJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.29427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3251264
• LogD (pH = 7.4): 2.3251622
• Log P: 2.3251626
• 摩尔折射率: 94.7471 cm^3
• 极化性: 37.21263 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: 2.8
• LOG S: -4.13
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6