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

• ChemBase编号: 369275
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN(CC1CC1)CCC
• Canonical SMILES: CCCN(Cc1nc(oc1C)c1ccc(cc1)C)CC1CC1
• InChI: InChI=1S/C19H26N2O/c1-4-11-21(12-16-7-8-16)13-18-15(3)22-19(20-18)17-9-5-14(2)6-10-17/h5-6,9-10,16H,4,7-8,11-13H2,1-3H3
• InChIKey: GEJWXJGBUORMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl})propylamine
• IUPAC传统名: (cyclopropylmethyl)({[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl})propylamine
• 别名: (cyclopropylmethyl){[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}propylamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -3.44
• 极化表面积: 29.27 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2767067
• LogD (pH = 7.4): 2.9667835
• Log P: 4.3356667
• 摩尔折射率: 101.295 cm^3
• 极化性: 35.67085 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7