[(5-fluoro-1H-indol-2-yl)methyl]({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 512141
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n1c(oc(c1CN(Cc1[nH]c2c(c1)cc(cc2)F)C)C)c1occc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccco1)Cc1[nH]c2c(c1)cc(cc2)F
• InChI: InChI=1S/C19H18FN3O2/c1-12-17(22-19(25-12)18-4-3-7-24-18)11-23(2)10-15-9-13-8-14(20)5-6-16(13)21-15/h3-9,21H,10-11H2,1-2H3
• InChIKey: MQBJAIZSMXAOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1H-indol-2-yl)methyl]({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: [(5-fluoro-1H-indol-2-yl)methyl]({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: 1-(5-fluoro-1H-indol-2-yl)-N-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.7334175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5637046
• LogD (pH = 7.4): 2.9521573
• Log P: 3.1085222
• 摩尔折射率: 103.2231 cm^3
• 极化性: 36.718487 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.05
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5