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

• ChemBase编号: 578780
• 分子式: C19H23ClN2O
• 平均质量: 330.85172
• 单一同位素质量: 330.14989105
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(C(C1CC1)C1CC1)C
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN2O/c1-12-17(11-22(2)18(13-3-4-13)14-5-6-14)21-19(23-12)15-7-9-16(20)10-8-15/h7-10,13-14,18H,3-6,11H2,1-2H3
• InChIKey: MKALWLAOBJAOEA-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}(dicyclopropylmethyl)methylamine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(dicyclopropylmethyl)methylamine
• 别名: N-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,1-dicyclopropyl-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2371606
• LogD (pH = 7.4): 2.8724713
• Log P: 4.387304
• 摩尔折射率: 103.3982 cm^3
• 极化性: 36.853992 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -3.63
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6