2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 538556
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: n1c(oc2c1ccc(C(=O)NCCn1c(ncc1)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCCn1ccnc1C
• InChI: InChI=1S/C23H24N4O4/c1-15-24-8-10-27(15)11-9-25-23(28)17-5-6-18-20(14-17)31-22(26-18)13-16-4-7-19(29-2)21(12-16)30-3/h4-8,10,12,14H,9,11,13H2,1-3H3,(H,25,28)
• InChIKey: STYULCIZNRRGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3,4-dimethoxybenzyl)-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.438998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0545348
• LogD (pH = 7.4): 1.8248631
• Log P: 2.0662355
• 摩尔折射率: 115.1684 cm^3
• 极化性: 44.908367 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.54
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6