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

• ChemBase编号: 371106
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1ncccc1C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C25H25N3O4/c1-16-5-4-11-26-19(16)10-12-27-25(29)18-7-8-20-22(15-18)32-24(28-20)14-17-6-9-21(30-2)23(13-17)31-3/h4-9,11,13,15H,10,12,14H2,1-3H3,(H,27,29)
• InChIKey: KEWXIWMYMHTGPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.45553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2437723
• LogD (pH = 7.4): 3.3730018
• Log P: 3.3749504
• 摩尔折射率: 120.4613 cm^3
• 极化性: 47.190536 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: 3.47
• LOG S: -6.06
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6