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

• ChemBase编号: 841540
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: n1c(oc2c1ccc(C(=O)NCC1(COC1)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCC1(C)COC1
• InChI: InChI=1S/C22H24N2O5/c1-22(12-28-13-22)11-23-21(25)15-5-6-16-18(10-15)29-20(24-16)9-14-4-7-17(26-2)19(8-14)27-3/h4-8,10H,9,11-13H2,1-3H3,(H,23,25)
• InChIKey: JOPZOPZIAVWVMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.450978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2587063
• LogD (pH = 7.4): 2.258709
• Log P: 2.258709
• 摩尔折射率: 106.9688 cm^3
• 极化性: 42.226868 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.89
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5