4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-(4-methylpyridin-3-yl)morpholine-2-carboxamide

• ChemBase编号: 640633
• 分子式: C19H26ClN5O2
• 平均质量: 391.89504
• 单一同位素质量: 391.17750278
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(C(=O)Nc2c(ccnc2)C)OCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCOC(C1)C(=O)Nc1cnccc1C
• InChI: InChI=1S/C19H26ClN5O2/c1-3-4-5-17-22-15(18(20)24-17)11-25-8-9-27-16(12-25)19(26)23-14-10-21-7-6-13(14)2/h6-7,10,16H,3-5,8-9,11-12H2,1-2H3,(H,22,24)(H,23,26)
• InChIKey: FMYVCKKXNNQZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-(4-methylpyridin-3-yl)morpholine-2-carboxamide
• IUPAC传统名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-(4-methylpyridin-3-yl)morpholine-2-carboxamide
• 别名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-(4-methyl-3-pyridinyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.302628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6552128
• LogD (pH = 7.4): 2.1025887
• Log P: 2.1109276
• 摩尔折射率: 106.1748 cm^3
• 极化性: 40.55758 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.53
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7