N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase编号: 828439
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N(C(=O)CN(Cc1ccncc1)C)(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)CN(Cc1ccncc1)C)C1CC1
• InChI: InChI=1S/C20H25N3O2/c1-22(13-16-9-11-21-12-10-16)15-20(24)23(18-7-8-18)14-17-5-3-4-6-19(17)25-2/h3-6,9-12,18H,7-8,13-15H2,1-2H3
• InChIKey: QEGONRKYSZIBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N-cyclopropyl-N-(2-methoxybenzyl)-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47709957
• LogD (pH = 7.4): 1.7389694
• Log P: 1.8477293
• 摩尔折射率: 98.431 cm^3
• 极化性: 38.275154 Å^3
• 极化表面积: 45.67 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: 2.08
• LOG S: -2.16
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8