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

• ChemBase编号: 440773
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C16H25N3O3/c1-10-14(11(2)18-15(10)12(3)20)16(21)17-6-5-13-9-19(4)7-8-22-13/h13,18H,5-9H2,1-4H3,(H,17,21)
• InChIKey: KLZGZLIKTCRLCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.518814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4559541
• LogD (pH = 7.4): 0.02871048
• Log P: 0.23794852
• 摩尔折射率: 86.8923 cm^3
• 极化性: 32.543327 Å^3
• 极化表面积: 74.43 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: 0.59
• LOG S: -1.95
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5