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

• ChemBase编号: 394386
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCN1C(=O)CCCCC1)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)CCN1CCCCCC1=O)C)C
• InChI: InChI=1S/C17H27N3O2S/c1-12(17-13(2)23-14(3)18-17)19(4)15(21)9-11-20-10-7-5-6-8-16(20)22/h12H,5-11H2,1-4H3
• InChIKey: DCAUKTOKGQHESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6877521
• LogD (pH = 7.4): 1.6909957
• Log P: 1.6910372
• 摩尔折射率: 92.0459 cm^3
• 极化性: 35.437355 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: 1.54
• LOG S: -2.98
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5