2-methyl-4-(1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-imidazol-2-yl)-1,3-oxazole

• ChemBase编号: 328569
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c2n(Cc3cc(CN4CCCC4)ccc3)ccn2)nc(oc1)C
• Canonical SMILES: Cc1occ(n1)c1nccn1Cc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C19H22N4O/c1-15-21-18(14-24-15)19-20-7-10-23(19)13-17-6-4-5-16(11-17)12-22-8-2-3-9-22/h4-7,10-11,14H,2-3,8-9,12-13H2,1H3
• InChIKey: AUBOCVQOPHZLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-imidazol-2-yl)-1,3-oxazole
• IUPAC传统名: 2-methyl-4-(1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}imidazol-2-yl)-1,3-oxazole
• 别名: 2-methyl-4-{1-[3-(pyrrolidin-1-ylmethyl)benzyl]-1H-imidazol-2-yl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.76549953
• LogD (pH = 7.4): 0.76275015
• Log P: 2.625696
• 摩尔折射率: 104.4855 cm^3
• 极化性: 36.529175 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.25
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5