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

• ChemBase编号: 602201
• 分子式: C18H23ClN2O
• 平均质量: 318.84102
• 单一同位素质量: 318.14989105
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(CC1CC1)CCC
• Canonical SMILES: CCCN(Cc1nc(oc1C)c1ccc(cc1)Cl)CC1CC1
• InChI: InChI=1S/C18H23ClN2O/c1-3-10-21(11-14-4-5-14)12-17-13(2)22-18(20-17)15-6-8-16(19)9-7-15/h6-9,14H,3-5,10-12H2,1-2H3
• InChIKey: PWTYBPFQTQUIPJ-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)propylamine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(cyclopropylmethyl)propylamine
• 别名: N-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(cyclopropylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3687084
• LogD (pH = 7.4): 3.0594563
• Log P: 4.4262896
• 摩尔折射率: 101.0586 cm^3
• 极化性: 35.741985 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.73
• LOG S: -3.61
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5