N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 471453
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(nc(sc1)CCC)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C19H25N3OS/c1-3-7-18-20-17(14-24-18)19(23)21(2)12-15-10-11-22(13-15)16-8-5-4-6-9-16/h4-6,8-9,14-15H,3,7,10-13H2,1-2H3
• InChIKey: QWJPHQPKUAGZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.40805
• LogD (pH = 7.4): 3.5572884
• Log P: 3.5595658
• 摩尔折射率: 99.5026 cm^3
• 极化性: 37.44777 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6