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

• ChemBase编号: 609693
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(CC1CC1)CC1OCCC1
• Canonical SMILES: Cc1oc(nc1CN(CC1CCCO1)CC1CC1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H28N2O2/c1-17-23(16-26(14-18-8-9-18)15-22-7-4-12-27-22)25-24(28-17)21-11-10-19-5-2-3-6-20(19)13-21/h2-3,5-6,10-11,13,18,22H,4,7-9,12,14-16H2,1H3
• InChIKey: UXQPNCNRUDPADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclopropylmethyl)({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (cyclopropylmethyl){[5-methyl-2-(2-naphthyl)-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): 1.8503101
• LogD (pH = 7.4): 3.6179504
• Log P: 4.3509803
• 摩尔折射率: 121.6861 cm^3
• 极化性: 45.08722 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: 4.8
• LOG S: -4.57
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7