2-[4-(4-methyl-1H-pyrrole-2-carbonyl)morpholin-3-yl]-N-[2-(2-methylphenyl)ethyl]acetamide

• ChemBase编号: 579361
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1C(CC(=O)NCCc2c(C)cccc2)COCC1)c1[nH]cc(c1)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1[nH]cc(c1)C)NCCc1ccccc1C
• InChI: InChI=1S/C21H27N3O3/c1-15-11-19(23-13-15)21(26)24-9-10-27-14-18(24)12-20(25)22-8-7-17-6-4-3-5-16(17)2/h3-6,11,13,18,23H,7-10,12,14H2,1-2H3,(H,22,25)
• InChIKey: LNVSFENDUXVQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methyl-1H-pyrrole-2-carbonyl)morpholin-3-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-[4-(4-methyl-1H-pyrrole-2-carbonyl)morpholin-3-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
• 别名: N-[2-(2-methylphenyl)ethyl]-2-{4-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.692394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2840967
• LogD (pH = 7.4): 2.2840967
• Log P: 2.2840967
• 摩尔折射率: 105.2637 cm^3
• 极化性: 39.904484 Å^3
• 极化表面积: 74.43 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: 3
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.27
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6