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

• ChemBase编号: 788200
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C(=O)CCCCCCC1)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CN1CCCCCCCC1=O
• InChI: InChI=1S/C17H27N3O2S/c1-14-15(23-13-18-14)9-11-19(2)17(22)12-20-10-7-5-3-4-6-8-16(20)21/h13H,3-12H2,1-2H3
• InChIKey: SZDQOPNNJYXXJE-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-(2-oxoazonan-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxoazonan-1-yl)acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxoazonan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.50962
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.476143
• LogD (pH = 7.4): 1.4764668
• Log P: 1.476471
• 摩尔折射率: 92.3208 cm^3
• 极化性: 35.515327 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.29
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5