N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1-dimethyl-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 674652
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1n(c(cc1)c1ccccc1)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1ccc(n1C)c1ccccc1)C)C)C
• InChI: InChI=1S/C20H23N3OS/c1-13(19-14(2)25-15(3)21-19)22(4)20(24)18-12-11-17(23(18)5)16-9-7-6-8-10-16/h6-13H,1-5H3
• InChIKey: FOJWLRICJWDBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1-dimethyl-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1-dimethyl-5-phenylpyrrole-2-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,1-dimethyl-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8611705
• LogD (pH = 7.4): 3.864412
• Log P: 3.8644536
• 摩尔折射率: 102.7662 cm^3
• 极化性: 39.98682 Å^3
• 极化表面积: 38.13 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: 2.43
• LOG S: -3.85
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4