3-(2-ethyl-1H-imidazol-1-yl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 524616
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: n1(c(ncc1)CC)CCC(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1ccnc1CC)Cc1cccs1
• InChI: InChI=1S/C16H23N3O2S/c1-3-15-17-7-9-18(15)8-6-16(20)19(10-11-21-2)13-14-5-4-12-22-14/h4-5,7,9,12H,3,6,8,10-11,13H2,1-2H3
• InChIKey: ZUMIZNIIZUXSSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-(2-methoxyethyl)-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.853882
• LogD (pH = 7.4): 1.650897
• Log P: 1.847837
• 摩尔折射率: 87.9227 cm^3
• 极化性: 33.80196 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.46
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9