3-(2-ethyl-1H-imidazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 741893
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(ncc1)CC)CCC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H26N4O2/c1-2-18-21-10-12-22(18)11-8-19(24)23(15-17-7-5-13-25-17)14-16-6-3-4-9-20-16/h3-4,6,9-10,12,17H,2,5,7-8,11,13-15H2,1H3
• InChIKey: OVKGBCJKWALLIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25267988
• LogD (pH = 7.4): 1.067152
• Log P: 1.2643197
• 摩尔折射率: 95.5649 cm^3
• 极化性: 37.189606 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.6
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8