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

• ChemBase编号: 725955
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(nc(c(o1)C)CN(CC1CC1)CC1OCCC1)c1cocc1
• Canonical SMILES: Cc1oc(nc1CN(CC1CCCO1)CC1CC1)c1ccoc1
• InChI: InChI=1S/C18H24N2O3/c1-13-17(19-18(23-13)15-6-8-21-12-15)11-20(9-14-4-5-14)10-16-3-2-7-22-16/h6,8,12,14,16H,2-5,7,9-11H2,1H3
• InChIKey: RVOGEOUIPAOAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclopropylmethyl)({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (cyclopropylmethyl){[2-(3-furyl)-5-methyl-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): 0.016517047
• LogD (pH = 7.4): 1.7826413
• Log P: 2.5017493
• 摩尔折射率: 97.7493 cm^3
• 极化性: 34.39952 Å^3
• 极化表面积: 51.64 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.16
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 7