{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine

• ChemBase编号: 863727
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)C1CC1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1Cl)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C18H19ClN4O2/c1-11-15(20-18(24-11)13-5-3-4-6-14(13)19)9-23(2)10-16-21-17(22-25-16)12-7-8-12/h3-6,12H,7-10H2,1-2H3
• InChIKey: QTUGPBLXJQRNAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• IUPAC传统名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• 别名: 1-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5564342
• LogD (pH = 7.4): 3.7727582
• Log P: 3.7763486
• 摩尔折射率: 106.4233 cm^3
• 极化性: 36.72368 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.02
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6