4-methyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-1H-imidazole-5-carboxamide

• ChemBase编号: 679436
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(c(nc[nH]1)C)C(=O)NCCC1OCCN(C1)CC(C)C
• Canonical SMILES: CC(CN1CCOC(C1)CCNC(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C15H26N4O2/c1-11(2)8-19-6-7-21-13(9-19)4-5-16-15(20)14-12(3)17-10-18-14/h10-11,13H,4-9H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: QLBYHAJKSAFJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-3H-imidazole-4-carboxamide
• 别名: N-[2-(4-isobutylmorpholin-2-yl)ethyl]-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5027235
• LogD (pH = 7.4): -0.6002103
• Log P: 0.1446375
• 摩尔折射率: 82.8303 cm^3
• 极化性: 31.666967 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.34
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6