{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(cyclopropylmethyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 400824
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(CC1CC1)CC1OCCC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN(CC1CCCO1)CC1CC1)C
• InChI: InChI=1S/C20H25ClN2O2/c1-14-19(22-20(25-14)16-6-8-17(21)9-7-16)13-23(11-15-4-5-15)12-18-3-2-10-24-18/h6-9,15,18H,2-5,10-13H2,1H3
• InChIKey: NIAHWNOEAGWTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(cyclopropylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(cyclopropylmethyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(cyclopropylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4640965
• LogD (pH = 7.4): 3.2318096
• Log P: 3.9655485
• 摩尔折射率: 110.0407 cm^3
• 极化性: 39.387066 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.05
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7