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

• ChemBase编号: 317536
• 分子式: C22H21N3O4S
• 平均质量: 423.48484
• 单一同位素质量: 423.12527717
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1nccs1)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C22H21N3O4S/c1-25(13-21-23-8-9-30-21)22(26)15-5-6-16-18(12-15)29-20(24-16)11-14-4-7-17(27-2)19(10-14)28-3/h4-10,12H,11,13H2,1-3H3
• InChIKey: KZJLYVZZERJNKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7161562
• LogD (pH = 7.4): 2.7163498
• Log P: 2.7163522
• 摩尔折射率: 112.8319 cm^3
• 极化性: 44.115673 Å^3
• 极化表面积: 77.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.07
• 极化表面积: 77.69 Å^2