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

• ChemBase编号: 376239
• 分子式: C22H24N2O6
• 平均质量: 412.43576
• 单一同位素质量: 412.1634365
• SMILES: n1c(oc2c1ccc(C(=O)NCC1OCCOC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCC1COCCO1
• InChI: InChI=1S/C22H24N2O6/c1-26-18-6-3-14(9-20(18)27-2)10-21-24-17-5-4-15(11-19(17)30-21)22(25)23-12-16-13-28-7-8-29-16/h3-6,9,11,16H,7-8,10,12-13H2,1-2H3,(H,23,25)
• InChIKey: PDXCCBIPAIGPAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8305323
• LogD (pH = 7.4): 1.8305348
• Log P: 1.8305349
• 摩尔折射率: 108.5754 cm^3
• 极化性: 42.936718 Å^3
• 极化表面积: 92.05 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: 7
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.0
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 5