2-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 378855
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1cnccc1)C)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C23H21N3O3/c1-26(15-17-4-3-11-24-14-17)23(27)18-7-10-20-21(13-18)29-22(25-20)12-16-5-8-19(28-2)9-6-16/h3-11,13-14H,12,15H2,1-2H3
• InChIKey: DSBOVWFVXFFZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(4-methoxybenzyl)-N-methyl-N-(3-pyridinylmethyl)-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): 2.8521144
• LogD (pH = 7.4): 2.923382
• Log P: 2.9243917
• 摩尔折射率: 109.6764 cm^3
• 极化性: 42.906876 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.12
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5