N-cyclopropyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 782773
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C(=O)(N(C1CC1)Cc1ccc(SC)cc1)CN(Cc1cnccc1)C
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)CN(Cc1cccnc1)C)C1CC1
• InChI: InChI=1S/C20H25N3OS/c1-22(13-17-4-3-11-21-12-17)15-20(24)23(18-7-8-18)14-16-5-9-19(25-2)10-6-16/h3-6,9-12,18H,7-8,13-15H2,1-2H3
• InChIKey: YTUFPBZLPVDUBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: N-cyclopropyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: N-cyclopropyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[4-(methylthio)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3769755
• LogD (pH = 7.4): 2.5487747
• Log P: 2.6336179
• 摩尔折射率: 104.7267 cm^3
• 极化性: 40.650555 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.82
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8