N-(cyclobutylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 498570
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C22H28N2O2/c1-23-20(18-9-3-2-4-10-18)12-13-21(23)22(25)24(15-17-7-5-8-17)16-19-11-6-14-26-19/h2-4,9-10,12-13,17,19H,5-8,11,14-16H2,1H3
• InChIKey: ASNWVFVWUAWACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-5-phenylpyrrole-2-carboxamide
• 别名: N-(cyclobutylmethyl)-1-methyl-5-phenyl-N-(tetrahydrofuran-2-ylmethyl)-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): 3.705761
• LogD (pH = 7.4): 3.705761
• Log P: 3.705761
• 摩尔折射率: 104.2742 cm^3
• 极化性: 41.243114 Å^3
• 极化表面积: 34.47 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: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.85
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6