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

• ChemBase编号: 359671
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1ccncc1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C24H23N3O4/c1-29-20-6-3-17(13-22(20)30-2)14-23-27-19-5-4-18(15-21(19)31-23)24(28)26-12-9-16-7-10-25-11-8-16/h3-8,10-11,13,15H,9,12,14H2,1-2H3,(H,26,28)
• InChIKey: YXKXUJHCKHAIBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.715408
• LogD (pH = 7.4): 2.8299694
• Log P: 2.8317056
• 摩尔折射率: 115.9979 cm^3
• 极化性: 45.424843 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: 3.02
• LOG S: -5.48
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6