N-[(3,5-dimethoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 703209
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2cnc(s2)CN2CCCC2)cc(c1)OC
• InChI: InChI=1S/C18H23N3O3S/c1-23-14-7-13(8-15(9-14)24-2)10-20-18(22)16-11-19-17(25-16)12-21-5-3-4-6-21/h7-9,11H,3-6,10,12H2,1-2H3,(H,20,22)
• InChIKey: POGJDWXAWQNHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(3,5-dimethoxybenzyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.406539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61034995
• LogD (pH = 7.4): 1.6145514
• Log P: 1.6682856
• 摩尔折射率: 97.9753 cm^3
• 极化性: 37.457508 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 2.22
• LOG S: -3.73
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7