4-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 732945
• 分子式: C17H25ClN4O
• 平均质量: 336.8596
• 单一同位素质量: 336.17168912
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C(c2c(onc2C)C)CCC1
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1CCCC1c1c(C)noc1C)Cl
• InChI: InChI=1S/C17H25ClN4O/c1-4-5-8-15-19-13(17(18)20-15)10-22-9-6-7-14(22)16-11(2)21-23-12(16)3/h14H,4-10H2,1-3H3,(H,19,20)
• InChIKey: AKAAQOLNMRMZSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• 别名: 4-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3,5-dimethylisoxazole

理论计算性质

JChem

• Acid pKa: 10.317965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6985245
• LogD (pH = 7.4): 2.7393296
• Log P: 2.7949522
• 摩尔折射率: 93.1158 cm^3
• 极化性: 35.449894 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.02
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6