4-{3-[2-(2-fluoro-4,5-dimethoxyphenyl)-1H-imidazol-1-yl]propyl}morpholine

• ChemBase编号: 820575
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: c1(c2n(ccn2)CCCN2CCOCC2)c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(c(cc1OC)F)c1nccn1CCCN1CCOCC1
• InChI: InChI=1S/C18H24FN3O3/c1-23-16-12-14(15(19)13-17(16)24-2)18-20-4-7-22(18)6-3-5-21-8-10-25-11-9-21/h4,7,12-13H,3,5-6,8-11H2,1-2H3
• InChIKey: RQABPMMJWWKJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-fluoro-4,5-dimethoxyphenyl)-1H-imidazol-1-yl]propyl}morpholine
• IUPAC传统名: 4-{3-[2-(2-fluoro-4,5-dimethoxyphenyl)imidazol-1-yl]propyl}morpholine
• 别名: 4-{3-[2-(2-fluoro-4,5-dimethoxyphenyl)-1H-imidazol-1-yl]propyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.567523
• LogD (pH = 7.4): 1.3624398
• Log P: 1.7906853
• 摩尔折射率: 104.1129 cm^3
• 极化性: 36.42444 Å^3
• 极化表面积: 48.75 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: 0
• Log P: 1.47
• LOG S: -2.0
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 7