N-cyclohexyl-2-[(3,4-dimethoxyphenyl)methyl]-N-(prop-2-yn-1-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 648585
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: n1c(oc2c1ccc(C(=O)N(C1CCCCC1)CC#C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: C#CCN(C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC)C1CCCCC1
• InChI: InChI=1S/C26H28N2O4/c1-4-14-28(20-8-6-5-7-9-20)26(29)19-11-12-21-23(17-19)32-25(27-21)16-18-10-13-22(30-2)24(15-18)31-3/h1,10-13,15,17,20H,5-9,14,16H2,2-3H3
• InChIKey: OOEONLJHXFXUDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[(3,4-dimethoxyphenyl)methyl]-N-(prop-2-yn-1-yl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-cyclohexyl-2-[(3,4-dimethoxyphenyl)methyl]-N-(prop-2-yn-1-yl)-1,3-benzoxazole-6-carboxamide
• 别名: N-cyclohexyl-2-(3,4-dimethoxybenzyl)-N-2-propyn-1-yl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.287271
• LogD (pH = 7.4): 4.2872734
• Log P: 4.2872734
• 摩尔折射率: 122.2783 cm^3
• 极化性: 47.796017 Å^3
• 极化表面积: 64.8 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: 4.53
• LOG S: -5.64
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6