N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide

• ChemBase编号: 858254
• 分子式: C23H25N3OS
• 平均质量: 391.5291
• 单一同位素质量: 391.17183344
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1ccc(CSc2ncccc2)cc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1ccc(cc1)CSc1ccccn1)C)C
• InChI: InChI=1S/C23H25N3OS/c1-17-11-13-24-21(14-17)15-18(2)26(3)23(27)20-9-7-19(8-10-20)16-28-22-6-4-5-12-25-22/h4-14,18H,15-16H2,1-3H3
• InChIKey: YBFAIEBCYGDONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-4-[(pyridin-2-ylthio)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4517307
• LogD (pH = 7.4): 4.648978
• Log P: 4.6522174
• 摩尔折射率: 116.6 cm^3
• 极化性: 44.591633 Å^3
• 极化表面积: 46.09 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: 3.23
• LOG S: -3.51
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7