1-methyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 743026
• 分子式: C18H20N2O
• 平均质量: 280.3642
• 单一同位素质量: 280.15756327
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)CCC)n(ccc1)C
• Canonical SMILES: CCCN(C(=O)c1cccn1C)CC#Cc1ccccc1
• InChI: InChI=1S/C18H20N2O/c1-3-13-20(18(21)17-12-8-14-19(17)2)15-7-11-16-9-5-4-6-10-16/h4-6,8-10,12,14H,3,13,15H2,1-2H3
• InChIKey: GCJVWJVYCUQMGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-methyl-N-(3-phenylprop-2-yn-1-yl)-N-propylpyrrole-2-carboxamide
• 别名: 1-methyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.572447
• LogD (pH = 7.4): 3.572447
• Log P: 3.572447
• 摩尔折射率: 83.9799 cm^3
• 极化性: 32.179367 Å^3
• 极化表面积: 25.24 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: 1
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.5
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 6