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

• ChemBase编号: 860801
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1c(CC(=O)NCC(N2CCCC2)c2occc2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C16H21N3O2S/c1-12-18-13(11-22-12)9-16(20)17-10-14(15-5-4-8-21-15)19-6-2-3-7-19/h4-5,8,11,14H,2-3,6-7,9-10H2,1H3,(H,17,20)
• InChIKey: ULZDWMCWXYOHLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.874626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89678067
• LogD (pH = 7.4): 0.8523881
• Log P: 1.4643642
• 摩尔折射率: 85.5954 cm^3
• 极化性: 33.082275 Å^3
• 极化表面积: 58.37 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: 0.69
• LOG S: -2.12
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6