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

• ChemBase编号: 704481
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(Cc1nc(oc1C)c1ccc(c(c1)C)OC)Cc1ccco1
• InChI: InChI=1S/C21H22N2O3/c1-5-10-23(13-18-7-6-11-25-18)14-19-16(3)26-21(22-19)17-8-9-20(24-4)15(2)12-17/h1,6-9,11-12H,10,13-14H2,2-4H3
• InChIKey: JYHLMFUIXLTKQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.926128
• LogD (pH = 7.4): 3.5146437
• Log P: 3.5308905
• 摩尔折射率: 111.1273 cm^3
• 极化性: 38.716793 Å^3
• 极化表面积: 51.64 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: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -3.73
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 7