4-cyano-N-(3-ethoxy-2-hydroxypropyl)-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 544239
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCC(O)COCC
• Canonical SMILES: Cn1cc(cc1C(=O)NCC(COCC)O)C#N
• InChI: InChI=1S/C12H17N3O3/c1-3-18-8-10(16)6-14-12(17)11-4-9(5-13)7-15(11)2/h4,7,10,16H,3,6,8H2,1-2H3,(H,14,17)
• InChIKey: CKTWRPYMGMEQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-(3-ethoxy-2-hydroxypropyl)-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-(3-ethoxy-2-hydroxypropyl)-1-methylpyrrole-2-carboxamide
• 别名: 4-cyano-N-(3-ethoxy-2-hydroxypropyl)-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.050684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1932829
• LogD (pH = 7.4): -0.19328293
• Log P: -0.19328283
• 摩尔折射率: 67.0423 cm^3
• 极化性: 25.050331 Å^3
• 极化表面积: 87.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.77
• 极化表面积: 87.28 Å^2
• 可自由旋转的化学键: 6