N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 414033
• 分子式: C16H23N3OS2
• 平均质量: 337.50332
• 单一同位素质量: 337.12825437
• SMILES: c1(C(CNC(=O)CCc2c(ncs2)C)N(C)C)c(ccs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C16H23N3OS2/c1-11-7-8-21-16(11)13(19(3)4)9-17-15(20)6-5-14-12(2)18-10-22-14/h7-8,10,13H,5-6,9H2,1-4H3,(H,17,20)
• InChIKey: VJJRWUNOVSOAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.499296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0721546
• LogD (pH = 7.4): 1.7010645
• Log P: 2.6240861
• 摩尔折射率: 92.6565 cm^3
• 极化性: 35.502937 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.03
• LOG S: -3.4
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7