2-[4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)morpholin-3-yl]-N-phenylacetamide

• ChemBase编号: 651332
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2C(CC(=O)Nc3ccccc3)COCC2)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCOCC1CC(=O)Nc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-4-23-15(2)12-19(16(23)3)21(26)24-10-11-27-14-18(24)13-20(25)22-17-8-6-5-7-9-17/h5-9,12,18H,4,10-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: IJIRAQNBVOBXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)morpholin-3-yl]-N-phenylacetamide
• IUPAC传统名: 2-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)morpholin-3-yl]-N-phenylacetamide
• 别名: 2-{4-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-morpholinyl}-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.124785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3212934
• LogD (pH = 7.4): 2.3212936
• Log P: 2.3212936
• 摩尔折射率: 107.4393 cm^3
• 极化性: 39.812504 Å^3
• 极化表面积: 63.57 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: 1
• Log P: 1.4
• LOG S: -3.09
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5