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

• ChemBase编号: 829659
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(CN(C(=O)c2[nH]c(cc2)c2ccccc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]1)c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H19N3O2/c1-12-15(13(2)23-20-12)11-21(3)18(22)17-10-9-16(19-17)14-7-5-4-6-8-14/h4-10,19H,11H2,1-3H3
• InChIKey: JLJPXYSTQHEVNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.48834
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2582574
• LogD (pH = 7.4): 2.2582963
• Log P: 2.2583
• 摩尔折射率: 90.3756 cm^3
• 极化性: 34.592484 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.35
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4