benzyl(cyclopropylmethyl){[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 779305
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: n1c(oc(c1CN(CC1CC1)Cc1ccccc1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc(c(o1)C)CN(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C21H24N2O2/c1-15-8-11-20(24-15)21-22-19(16(2)25-21)14-23(13-18-9-10-18)12-17-6-4-3-5-7-17/h3-8,11,18H,9-10,12-14H2,1-2H3
• InChIKey: JZKQJSCEPOAFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclopropylmethyl){[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: benzyl(cyclopropylmethyl){[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: N-benzyl-1-cyclopropyl-N-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.41303
• LogD (pH = 7.4): 3.1818688
• Log P: 3.9271958
• 摩尔折射率: 109.1344 cm^3
• 极化性: 38.43764 Å^3
• 极化表面积: 42.41 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: 4.6
• LOG S: -4.13
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 7