3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 327897
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(NC(=O)CCN2C(c3c(OC)cccc3)CCC2)nccs1
• Canonical SMILES: COc1ccccc1C1CCCN1CCC(=O)Nc1nccs1
• InChI: InChI=1S/C17H21N3O2S/c1-22-15-7-3-2-5-13(15)14-6-4-10-20(14)11-8-16(21)19-17-18-9-12-23-17/h2-3,5,7,9,12,14H,4,6,8,10-11H2,1H3,(H,18,19,21)
• InChIKey: USOTUKRXGBKCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.770679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.028530933
• LogD (pH = 7.4): 1.7412143
• Log P: 2.7148767
• 摩尔折射率: 92.0181 cm^3
• 极化性: 35.116455 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.2
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6