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

• ChemBase编号: 490249
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: n1c(scc1CN(C(=O)c1n(ccc1)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cccn1C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N3OS/c1-19-10-6-9-15(19)17(21)20(2)11-14-12-22-16(18-14)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3
• InChIKey: FBECFCVFMDVEAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
• 别名: N,1-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-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): 2.9841998
• LogD (pH = 7.4): 2.9843063
• Log P: 2.9843075
• 摩尔折射率: 98.8632 cm^3
• 极化性: 33.95583 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: 1.86
• LOG S: -3.06
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4