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

• ChemBase编号: 732638
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O3S/c22-18(16-10-20-17(25-16)11-21-7-1-2-8-21)19-6-5-13-3-4-14-15(9-13)24-12-23-14/h3-4,9-10H,1-2,5-8,11-12H2,(H,19,22)
• InChIKey: HNEYYUQUQFRHLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.467741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8365232
• LogD (pH = 7.4): 1.8416529
• Log P: 1.8955228
• 摩尔折射率: 95.5708 cm^3
• 极化性: 36.739193 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.79
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6