2-(2-methyl-1,3-thiazol-4-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}acetamide

• ChemBase编号: 383372
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1c(CC(=O)NCCN2CC(c3c(C)cccc3)CC2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C19H25N3OS/c1-14-5-3-4-6-18(14)16-7-9-22(12-16)10-8-20-19(23)11-17-13-24-15(2)21-17/h3-6,13,16H,7-12H2,1-2H3,(H,20,23)
• InChIKey: PWXKPWIMNJWBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}acetamide
• 别名: N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.548445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28684568
• LogD (pH = 7.4): 1.4554706
• Log P: 2.6320755
• 摩尔折射率: 98.5295 cm^3
• 极化性: 37.877266 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.28
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6