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

• ChemBase编号: 496776
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(nc(c(o1)C)CN(CC1CC1)CC1OCCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1oc(c(n1)CN(CC1CCCO1)CC1CC1)C
• InChI: InChI=1S/C22H30N2O4/c1-15-20(14-24(12-16-6-7-16)13-18-5-4-10-27-18)23-22(28-15)19-9-8-17(25-2)11-21(19)26-3/h8-9,11,16,18H,4-7,10,12-14H2,1-3H3
• InChIKey: PLHBQRDYHJOIEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.555269
• LogD (pH = 7.4): 2.3219671
• Log P: 3.0461612
• 摩尔折射率: 118.1623 cm^3
• 极化性: 42.55958 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.94
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 7