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

• ChemBase编号: 840911
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(CC1CC1)CC1OCCC1
• Canonical SMILES: Cc1cccc(c1)c1nc(c(o1)C)CN(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C21H28N2O2/c1-15-5-3-6-18(11-15)21-22-20(16(2)25-21)14-23(12-17-8-9-17)13-19-7-4-10-24-19/h3,5-6,11,17,19H,4,7-10,12-14H2,1-2H3
• InChIKey: MINBZJCVMXIZJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.373452
• LogD (pH = 7.4): 3.141167
• Log P: 3.8749251
• 摩尔折射率: 110.2771 cm^3
• 极化性: 39.29467 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: 4.12
• LOG S: -3.88
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7