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

• ChemBase编号: 388591
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1C(CC(=O)NCC)COCC1
• Canonical SMILES: CCNC(=O)CC1COCCN1C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H27N3O3/c1-4-22-20(25)13-18-14-27-11-10-23(18)21(26)19-12-15(2)24(16(19)3)17-8-6-5-7-9-17/h5-9,12,18H,4,10-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: NUFQUHSOTBTRGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.705357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9616835
• LogD (pH = 7.4): 1.9616836
• Log P: 1.9616836
• 摩尔折射率: 115.9778 cm^3
• 极化性: 40.57444 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: 1.13
• LOG S: -2.86
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5