N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(oxolan-2-ylmethoxy)acetamide

• ChemBase编号: 333902
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: n1c(c(sc1)CCN(C(=O)COCC1OCCC1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)COCC1CCCO1
• InChI: InChI=1S/C14H22N2O3S/c1-11-13(20-10-15-11)5-6-16(2)14(17)9-18-8-12-4-3-7-19-12/h10,12H,3-9H2,1-2H3
• InChIKey: SVOIZRWKHFEEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(oxolan-2-ylmethoxy)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(oxolan-2-ylmethoxy)acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(tetrahydro-2-furanylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 19.84767
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59694016
• LogD (pH = 7.4): 0.5972639
• Log P: 0.597268
• 摩尔折射率: 78.0294 cm^3
• 极化性: 30.20096 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.81
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7