(furan-2-ylmethyl)({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})(prop-2-yn-1-yl)amine

• ChemBase编号: 440415
• 分子式: C23H20N2O2
• 平均质量: 356.4171
• 单一同位素质量: 356.15247789
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(Cc1nc(oc1C)c1ccc2c(c1)cccc2)Cc1ccco1
• InChI: InChI=1S/C23H20N2O2/c1-3-12-25(15-21-9-6-13-26-21)16-22-17(2)27-23(24-22)20-11-10-18-7-4-5-8-19(18)14-20/h1,4-11,13-14H,12,15-16H2,2H3
• InChIKey: NBQOCNFSCQBRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})(prop-2-yn-1-yl)amine
• IUPAC传统名: (furan-2-ylmethyl)({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})prop-2-yn-1-ylamine
• 别名: (2-furylmethyl){[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}2-propyn-1-ylamine

理论计算性质

Provided by Chembridge

• Log P: 4.69
• LOG S: -4.4
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 116.0731 cm^3
• 极化性: 41.999634 Å^3
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5627391
• LogD (pH = 7.4): 4.148511
• Log P: 4.164617