{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)propylamine

• ChemBase编号: 594382
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)CCC)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: CCCN(Cc1nc(oc1C)c1ccc(c2c1cccc2)OC)CC1CCCO1
• InChI: InChI=1S/C24H30N2O3/c1-4-13-26(15-18-8-7-14-28-18)16-22-17(2)29-24(25-22)21-11-12-23(27-3)20-10-6-5-9-19(20)21/h5-6,9-12,18H,4,7-8,13-16H2,1-3H3
• InChIKey: DICIFEOBPLMBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)propylamine
• IUPAC传统名: {[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)propylamine
• 别名: N-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(tetrahydro-2-furanylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9312358
• LogD (pH = 7.4): 3.6795635
• Log P: 4.2920623
• 摩尔折射率: 125.4799 cm^3
• 极化性: 46.471554 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: 4.9
• LOG S: -4.09
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5