N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 823226
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C16H21N3O2S2/c1-21-12(13-5-4-8-22-13)9-18-16(20)14-10-17-15(23-14)11-19-6-2-3-7-19/h4-5,8,10,12H,2-3,6-7,9,11H2,1H3,(H,18,20)
• InChIKey: FOMRLJUERJUWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.430909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8508601
• LogD (pH = 7.4): 1.8555025
• Log P: 1.9093012
• 摩尔折射率: 92.6525 cm^3
• 极化性: 35.47675 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.52
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7