N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 751950
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(c(ccs1)C)CN(C(=O)CCc1cnccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCc1cccnc1)Cc1sccc1C)C
• InChI: InChI=1S/C18H25N3OS/c1-15-8-12-23-17(15)14-21(11-10-20(2)3)18(22)7-6-16-5-4-9-19-13-16/h4-5,8-9,12-13H,6-7,10-11,14H2,1-3H3
• InChIKey: YGJBZZJKQKYQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29843208
• LogD (pH = 7.4): 1.5475518
• Log P: 2.6477203
• 摩尔折射率: 95.9881 cm^3
• 极化性: 36.894733 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: 2.38
• LOG S: -2.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8