N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 330007
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: n1c(CC(=O)N(CC2(CO)CCOCC2)C)csc1C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C14H22N2O3S/c1-11-15-12(8-20-11)7-13(18)16(2)9-14(10-17)3-5-19-6-4-14/h8,17H,3-7,9-10H2,1-2H3
• InChIKey: XDMTYYFFQQXBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.062606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.063229345
• LogD (pH = 7.4): -0.061889127
• Log P: -0.061872
• 摩尔折射率: 77.7246 cm^3
• 极化性: 30.132265 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.23
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5