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

• ChemBase编号: 446521
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(nc(c(o1)C)CN(Cc1occc1)CC#C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: C#CCN(Cc1nc(oc1C)c1ccc(c(c1C)C)OC)Cc1ccco1
• InChI: InChI=1S/C22H24N2O3/c1-6-11-24(13-18-8-7-12-26-18)14-20-17(4)27-22(23-20)19-9-10-21(25-5)16(3)15(19)2/h1,7-10,12H,11,13-14H2,2-5H3
• InChIKey: HMRURNGBSPECFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(prop-2-yn-1-yl)amine
• IUPAC传统名: (furan-2-ylmethyl)({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})prop-2-yn-1-ylamine
• 别名: (2-furylmethyl){[2-(4-methoxy-2,3-dimethylphenyl)-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): 3.4391527
• LogD (pH = 7.4): 4.0280457
• Log P: 4.0443115
• 摩尔折射率: 116.1685 cm^3
• 极化性: 40.481594 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: 4.18
• LOG S: -3.84
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 7