4-cyano-N-(cyclobutylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 602777
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCC2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C17H23N3O2/c1-19-10-14(9-18)8-16(19)17(21)20(11-13-4-2-5-13)12-15-6-3-7-22-15/h8,10,13,15H,2-7,11-12H2,1H3
• InChIKey: HXTPKHGCDSLPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-(cyclobutylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-(cyclobutylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide
• 别名: 4-cyano-N-(cyclobutylmethyl)-1-methyl-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9946306
• LogD (pH = 7.4): 1.9946307
• Log P: 1.9946307
• 摩尔折射率: 84.9821 cm^3
• 极化性: 32.129242 Å^3
• 极化表面积: 58.26 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: 3
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.1
• 极化表面积: 58.26 Å^2
• 可自由旋转的化学键: 5