2,5-dimethyl-N-[(2S)-oxolan-2-ylmethyl]-1-phenyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 709334
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)NC[C@H]1OCCC1
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)NC[C@@H]1CCCO1
• InChI: InChI=1S/C18H22N2O2/c1-13-11-17(18(21)19-12-16-9-6-10-22-16)14(2)20(13)15-7-4-3-5-8-15/h3-5,7-8,11,16H,6,9-10,12H2,1-2H3,(H,19,21)/t16-/m0/s1
• InChIKey: BCHUPSFVXNNIPR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(2S)-oxolan-2-ylmethyl]-1-phenyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[(2S)-oxolan-2-ylmethyl]-1-phenylpyrrole-3-carboxamide
• 别名: 2,5-dimethyl-1-phenyl-N-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.1608095
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8267922
• LogD (pH = 7.4): 2.8267925
• Log P: 2.8267925
• 摩尔折射率: 98.3396 cm^3
• 极化性: 33.844334 Å^3
• 极化表面积: 43.26 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: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.64
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 4