3-(3-methoxyphenyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 336249
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C(=O)(N(C(c1cnccc1)C)C)c1cc(c2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C22H22N2O2/c1-16(20-10-6-12-23-15-20)24(2)22(25)19-9-4-7-17(13-19)18-8-5-11-21(14-18)26-3/h4-16H,1-3H3
• InChIKey: NVPFNIWYSBPKRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]benzamide
• 别名: 3'-methoxy-N-methyl-N-(1-pyridin-3-ylethyl)biphenyl-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6153073
• LogD (pH = 7.4): 3.6832108
• Log P: 3.684168
• 摩尔折射率: 103.4037 cm^3
• 极化性: 40.886253 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.64
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5