2-(3-chlorophenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole

• ChemBase编号: 676539
• 分子式: C15H17ClN2O
• 平均质量: 276.76128
• 单一同位素质量: 276.10294085
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCCC1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1CCCC1
• InChI: InChI=1S/C15H17ClN2O/c1-11-14(10-18-7-2-3-8-18)17-15(19-11)12-5-4-6-13(16)9-12/h4-6,9H,2-3,7-8,10H2,1H3
• InChIKey: QYKNYGFGNHALOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
• IUPAC传统名: 2-(3-chlorophenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
• 别名: 2-(3-chlorophenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.62905735
• LogD (pH = 7.4): 2.4000635
• Log P: 3.1721795
• 摩尔折射率: 87.385 cm^3
• 极化性: 30.2127 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.28
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3