N-[(2-methoxyphenyl)methyl]-3-(pyridin-4-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 634797
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N(C(=O)CCc1ccncc1)(Cc1c(OC)cccc1)Cc1ccncc1
• Canonical SMILES: COc1ccccc1CN(C(=O)CCc1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C22H23N3O2/c1-27-21-5-3-2-4-20(21)17-25(16-19-10-14-24-15-11-19)22(26)7-6-18-8-12-23-13-9-18/h2-5,8-15H,6-7,16-17H2,1H3
• InChIKey: QJXHQYCNZOOQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-3-(pyridin-4-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-3-(pyridin-4-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-(2-methoxybenzyl)-3-pyridin-4-yl-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3257365
• LogD (pH = 7.4): 2.5485418
• Log P: 2.5519023
• 摩尔折射率: 104.9568 cm^3
• 极化性: 40.649506 Å^3
• 极化表面积: 55.32 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: 1.91
• LOG S: -2.17
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8