2-{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]morpholin-3-yl}-1-(2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one

• ChemBase编号: 654918
• 分子式: C18H27ClN4O2
• 平均质量: 366.88558
• 单一同位素质量: 366.1822538
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C(CC(=O)N2CC=CC2)COCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCOCC1CC(=O)N1CC=CC1
• InChI: InChI=1S/C18H27ClN4O2/c1-2-3-6-16-20-15(18(19)21-16)12-23-9-10-25-13-14(23)11-17(24)22-7-4-5-8-22/h4-5,14H,2-3,6-13H2,1H3,(H,20,21)
• InChIKey: MGSGFEPRKNVOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]morpholin-3-yl}-1-(2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]morpholin-3-yl}-1-(2,5-dihydropyrrol-1-yl)ethanone
• 别名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]morpholine

理论计算性质

JChem

• Acid pKa: 10.317987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1148447
• LogD (pH = 7.4): 1.4547793
• Log P: 1.4618006
• 摩尔折射率: 99.6027 cm^3
• 极化性: 38.341057 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.22
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7