N,4-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 554657
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)c(ncs1)C
• Canonical SMILES: CN(C(=O)c1scnc1C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-13-16(22-12-18-13)17(21)19(2)10-14-8-9-20(11-14)15-6-4-3-5-7-15/h3-7,12,14H,8-11H2,1-2H3
• InChIKey: HIDSEWVNHHKVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,4-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: N,4-dimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.017828
• LogD (pH = 7.4): 2.1670783
• Log P: 2.1693559
• 摩尔折射率: 90.5816 cm^3
• 极化性: 33.770966 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.29
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4