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

• ChemBase编号: 610685
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1ccc(n1C)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C19H21N3OS/c1-14-18(24-13-20-14)11-12-21(2)19(23)17-10-9-16(22(17)3)15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3
• InChIKey: JUUZRXIFDBLBOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-phenylpyrrole-2-carboxamide
• 别名: N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 2.9974349
• LogD (pH = 7.4): 2.9977586
• Log P: 2.9977627
• 摩尔折射率: 98.5385 cm^3
• 极化性: 38.224266 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.25
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5