N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 414624
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1n(c(cc1)c1ccccc1)C)C
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O4S/c1-20-16(14-6-4-3-5-7-14)8-9-17(20)18(22)19-12-15-13-21(10-11-25-15)26(2,23)24/h3-9,15H,10-13H2,1-2H3,(H,19,22)
• InChIKey: QYASINKSKBGUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-methyl-5-phenylpyrrole-2-carboxamide
• 别名: 1-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.757677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42019418
• LogD (pH = 7.4): 0.42019424
• Log P: 0.42019427
• 摩尔折射率: 99.2158 cm^3
• 极化性: 39.903152 Å^3
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.47
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4