2-hydroxy-N-methyl-N-[2-(morpholin-4-yl)propyl]-5-(1H-pyrrol-1-yl)benzamide

• ChemBase编号: 776343
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(CC(N2CCOCC2)C)C)cc(n2cccc2)ccc1O
• Canonical SMILES: CC(N1CCOCC1)CN(C(=O)c1cc(ccc1O)n1cccc1)C
• InChI: InChI=1S/C19H25N3O3/c1-15(21-9-11-25-12-10-21)14-20(2)19(24)17-13-16(5-6-18(17)23)22-7-3-4-8-22/h3-8,13,15,23H,9-12,14H2,1-2H3
• InChIKey: HMALDUKKWCBVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-[2-(morpholin-4-yl)propyl]-5-(1H-pyrrol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-[2-(morpholin-4-yl)propyl]-5-(pyrrol-1-yl)benzamide
• 别名: 2-hydroxy-N-methyl-N-(2-morpholin-4-ylpropyl)-5-(1H-pyrrol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.260014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8316863
• LogD (pH = 7.4): 2.7471917
• Log P: 2.7959106
• 摩尔折射率: 108.1755 cm^3
• 极化性: 37.96511 Å^3
• 极化表面积: 57.94 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.33
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5