1-(2-{[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}morpholin-4-yl)ethan-1-one

• ChemBase编号: 504181
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(c2n(ccn2)C)n(CC2CN(C(=O)C)CCO2)ccn1
• Canonical SMILES: CC(=O)N1CCOC(C1)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C14H19N5O2/c1-11(20)18-7-8-21-12(9-18)10-19-6-4-16-14(19)13-15-3-5-17(13)2/h3-6,12H,7-10H2,1-2H3
• InChIKey: FMOGELHXUMYVNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl}morpholin-4-yl)ethanone
• 别名: 1-[(4-acetylmorpholin-2-yl)methyl]-1'-methyl-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45042312
• LogD (pH = 7.4): -0.32905555
• Log P: -0.32722148
• 摩尔折射率: 97.863 cm^3
• 极化性: 29.420212 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.92
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 3