2-(dimethyl-1,3-thiazol-5-yl)-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 858052
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: c1(sc(nc1C)C)CC(=O)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H27N3O2S/c1-12-15(22-13(2)18-12)9-16(20)17-10-14-5-7-19(11-14)6-4-8-21-3/h14H,4-11H2,1-3H3,(H,17,20)
• InChIKey: PNOUCUAEJQHLKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.629195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2093537
• LogD (pH = 7.4): -1.9019912
• Log P: 0.17077382
• 摩尔折射率: 89.5874 cm^3
• 极化性: 34.594383 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8