5-acetyl-2,4-dimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 785206
• 分子式: C13H21N3O4S
• 平均质量: 315.38854
• 单一同位素质量: 315.12527717
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H21N3O4S/c1-8-11(9(2)15-12(8)10(3)17)13(18)14-6-7-16(4)21(5,19)20/h15H,6-7H2,1-5H3,(H,14,18)
• InChIKey: APCUCBGKYPRDST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.516592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94134516
• LogD (pH = 7.4): -0.9413738
• Log P: -0.9413447
• 摩尔折射率: 81.1544 cm^3
• 极化性: 30.923697 Å^3
• 极化表面积: 99.34 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: 2
• Log P: 0.63
• LOG S: -2.04
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 5