N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(pyridin-2-ylsulfanyl)propanamide

• ChemBase编号: 761339
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: N(C(=O)C(Sc1ncccc1)C)(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)C(Sc1ccccn1)C)C1CC1
• InChI: InChI=1S/C19H22N2O2S/c1-14(24-18-9-5-6-12-20-18)19(22)21(16-10-11-16)13-15-7-3-4-8-17(15)23-2/h3-9,12,14,16H,10-11,13H2,1-2H3
• InChIKey: KWQPNCSLSHMSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(pyridin-2-ylsulfanyl)propanamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(pyridin-2-ylsulfanyl)propanamide
• 别名: N-cyclopropyl-N-(2-methoxybenzyl)-2-(pyridin-2-ylthio)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3838446
• LogD (pH = 7.4): 3.386405
• Log P: 3.3864377
• 摩尔折射率: 97.6022 cm^3
• 极化性: 37.97064 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.31
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7