4-(3-methoxyphenyl)-N-methyl-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 660174
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C(=O)(N(CCc1ccncc1)C)c1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)C(=O)N(CCc1ccncc1)C
• InChI: InChI=1S/C22H22N2O2/c1-24(15-12-17-10-13-23-14-11-17)22(25)19-8-6-18(7-9-19)20-4-3-5-21(16-20)26-2/h3-11,13-14,16H,12,15H2,1-2H3
• InChIKey: AWSPXKCBMXAHNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxyphenyl)-N-methyl-N-[2-(pyridin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-methoxyphenyl)-N-methyl-N-[2-(pyridin-4-yl)ethyl]benzamide
• 别名: 3'-methoxy-N-methyl-N-(2-pyridin-4-ylethyl)biphenyl-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4399617
• LogD (pH = 7.4): 3.554518
• Log P: 3.5562541
• 摩尔折射率: 103.7399 cm^3
• 极化性: 40.888657 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.6
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6