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

• ChemBase编号: 407365
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(CC1CC1)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN(CC1CCCO1)CC1CC1)C
• InChI: InChI=1S/C22H30N2O3/c1-15-11-18(8-9-21(15)25-3)22-23-20(16(2)27-22)14-24(12-17-6-7-17)13-19-5-4-10-26-19/h8-9,11,17,19H,4-7,10,12-14H2,1-3H3
• InChIKey: JFYQWEJRLOWJHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2129762
• LogD (pH = 7.4): 2.9809484
• Log P: 3.717254
• 摩尔折射率: 116.7403 cm^3
• 极化性: 41.802166 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -3.81
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7