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

• ChemBase编号: 640848
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: n1c(scc1C)CN(C(=O)COCC1OCCCC1)C
• Canonical SMILES: O=C(N(Cc1scc(n1)C)C)COCC1CCCCO1
• InChI: InChI=1S/C14H22N2O3S/c1-11-10-20-13(15-11)7-16(2)14(17)9-18-8-12-5-3-4-6-19-12/h10,12H,3-9H2,1-2H3
• InChIKey: CIPMWDHFFNIGPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.784388
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69375604
• LogD (pH = 7.4): 0.69390064
• Log P: 0.6939025
• 摩尔折射率: 77.3079 cm^3
• 极化性: 30.201532 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.76
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6