3-[(dimethylamino)methyl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide

• ChemBase编号: 677369
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C)c1cc(CN(C)C)ccc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cccc(c1)CN(C)C)C
• InChI: InChI=1S/C19H24N2OS/c1-20(2)13-15-7-5-9-17(11-15)19(22)21(3)14-16-8-6-10-18(12-16)23-4/h5-12H,13-14H2,1-4H3
• InChIKey: CGXTYMIAYIMMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide
• IUPAC传统名: 3-[(dimethylamino)methyl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide
• 别名: 3-[(dimethylamino)methyl]-N-methyl-N-[3-(methylthio)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.85998243
• LogD (pH = 7.4): 2.6324294
• Log P: 3.5653253
• 摩尔折射率: 100.844 cm^3
• 极化性: 38.38996 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.7
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6