N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 826550
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N(C(=O)CC)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: CCC(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C21H26N2O3/c1-2-21(24)23(14-19-7-3-4-10-22-19)13-17-6-5-8-20(12-17)26-16-18-9-11-25-15-18/h3-8,10,12,18H,2,9,11,13-16H2,1H3
• InChIKey: RSFGNGHXXGJBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2737768
• LogD (pH = 7.4): 2.2912216
• Log P: 2.291449
• 摩尔折射率: 100.4892 cm^3
• 极化性: 39.27993 Å^3
• 极化表面积: 51.66 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: 1.3
• LOG S: -3.03
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7