N-[2-(4-methoxyphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 403790
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C18H23N3O2S/c1-23-15-6-4-14(5-7-15)8-9-19-18(22)16-12-20-17(24-16)13-21-10-2-3-11-21/h4-7,12H,2-3,8-11,13H2,1H3,(H,19,22)
• InChIKey: PPQVCSFFSMYZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[2-(4-methoxyphenyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0556184
• LogD (pH = 7.4): 2.060748
• Log P: 2.114618
• 摩尔折射率: 96.2671 cm^3
• 极化性: 36.762314 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: 2.36
• LOG S: -3.73
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7