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

• ChemBase编号: 683428
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: N1(C(=O)CCCCC1)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)CN1CCCCCC1=O)CCc1scnc1C
• InChI: InChI=1S/C15H23N3O2S/c1-12-13(21-11-16-12)7-9-17(2)15(20)10-18-8-5-3-4-6-14(18)19/h11H,3-10H2,1-2H3
• InChIKey: OPLOJTWCWCWMLV-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-oxoazepan-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxoazepan-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): 0.58700573
• LogD (pH = 7.4): 0.5873295
• Log P: 0.5873336
• 摩尔折射率: 83.1188 cm^3
• 极化性: 31.84759 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: 0.78
• LOG S: -2.12
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5