4-cyano-N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 713063
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(C(=O)N(CC2OCCC2)CCN(C)C)[nH]cc(c1)C#N
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)N(CC1CCCO1)CCN(C)C
• InChI: InChI=1S/C15H22N4O2/c1-18(2)5-6-19(11-13-4-3-7-21-13)15(20)14-8-12(9-16)10-17-14/h8,10,13,17H,3-7,11H2,1-2H3
• InChIKey: MERMCHLJUJBCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
• 别名: 4-cyano-N-[2-(dimethylamino)ethyl]-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.150673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2897718
• LogD (pH = 7.4): -0.5344476
• Log P: 0.56445324
• 摩尔折射率: 81.5615 cm^3
• 极化性: 30.785751 Å^3
• 极化表面积: 72.36 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: 1
• Log P: -0.62
• LOG S: -2.36
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 6