N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 476288
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N(Cc1c(ccc(c1)OC)OC)(C(=O)CCc1nccnc1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)CCc1cnccn1)C1CCCC1)OC
• InChI: InChI=1S/C21H27N3O3/c1-26-19-8-9-20(27-2)16(13-19)15-24(18-5-3-4-6-18)21(25)10-7-17-14-22-11-12-23-17/h8-9,11-14,18H,3-7,10,15H2,1-2H3
• InChIKey: ZQXISEROAZISMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(pyrazin-2-yl)propanamide
• 别名: N-cyclopentyl-N-(2,5-dimethoxybenzyl)-3-pyrazin-2-ylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8983711
• LogD (pH = 7.4): 1.8983757
• Log P: 1.8983759
• 摩尔折射率: 102.7968 cm^3
• 极化性: 40.214767 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.68
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 8