3-[N-benzyl-1-(1-methyl-5-phenyl-1H-pyrrol-2-yl)formamido]propanamide

• ChemBase编号: 666431
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1ccc(n1C)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-24-19(18-10-6-3-7-11-18)12-13-20(24)22(27)25(15-14-21(23)26)16-17-8-4-2-5-9-17/h2-13H,14-16H2,1H3,(H2,23,26)
• InChIKey: QGEIPENZVCDSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[N-benzyl-1-(1-methyl-5-phenyl-1H-pyrrol-2-yl)formamido]propanamide
• IUPAC传统名: 3-[N-benzyl-1-(1-methyl-5-phenylpyrrol-2-yl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-N-benzyl-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 16.294596
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6945524
• LogD (pH = 7.4): 2.6945527
• Log P: 2.6945527
• 摩尔折射率: 106.6953 cm^3
• 极化性: 41.76179 Å^3
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.32
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 7