N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 865113
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(C(=O)N(Cc2occc2)Cc2ccncc2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N(Cc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C20H22N4O2S/c25-20(18-12-22-19(27-18)15-23-9-1-2-10-23)24(14-17-4-3-11-26-17)13-16-5-7-21-8-6-16/h3-8,11-12H,1-2,9-10,13-15H2
• InChIKey: GMAHORMFUNATQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(2-furylmethyl)-N-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6143312
• LogD (pH = 7.4): 1.7199558
• Log P: 1.7743516
• 摩尔折射率: 104.7922 cm^3
• 极化性: 39.81189 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.7
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7