2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 501906
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: n1c(oc2c1ccc(C(=O)NC(Cc1ncccc1C)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C26H27N3O4/c1-16-6-5-11-27-21(16)12-17(2)28-26(30)19-8-9-20-23(15-19)33-25(29-20)14-18-7-10-22(31-3)24(13-18)32-4/h5-11,13,15,17H,12,14H2,1-4H3,(H,28,30)
• InChIKey: HYLPZDYUSFDXKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.553149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6622405
• LogD (pH = 7.4): 3.78961
• Log P: 3.7915256
• 摩尔折射率: 124.8801 cm^3
• 极化性: 49.032486 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 3.77
• LOG S: -6.0
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6