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

• ChemBase编号: 482526
• 分子式: C24H22N2O3
• 平均质量: 386.44308
• 单一同位素质量: 386.16304257
• SMILES: c1(nc(c(o1)C)CN(Cc1occc1)CC#C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: C#CCN(Cc1nc(oc1C)c1ccc(c2c1cccc2)OC)Cc1ccco1
• InChI: InChI=1S/C24H22N2O3/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/h1,5-12,14H,13,15-16H2,2-3H3
• InChIKey: AODKUZRAMNVUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl})(prop-2-yn-1-yl)amine
• IUPAC传统名: (furan-2-ylmethyl)({[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl})prop-2-yn-1-ylamine
• 别名: (2-furylmethyl){[2-(4-methoxy-1-naphthyl)-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): 3.4059048
• LogD (pH = 7.4): 3.9908803
• Log P: 4.0069456
• 摩尔折射率: 122.5363 cm^3
• 极化性: 44.4923 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: 4.71
• LOG S: -4.1
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 7