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

• ChemBase编号: 481416
• 分子式: C22H21N3O3S
• 平均质量: 407.48544
• 单一同位素质量: 407.13036255
• SMILES: n1c(csc1C)C(NC(=O)c1cc2oc(nc2cc1)Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C22H21N3O3S/c1-13(19-12-29-14(2)24-19)23-22(26)16-6-9-18-20(11-16)28-21(25-18)10-15-4-7-17(27-3)8-5-15/h4-9,11-13H,10H2,1-3H3,(H,23,26)
• InChIKey: SUGBBHZTEVRXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(4-methoxybenzyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.336676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3496234
• LogD (pH = 7.4): 3.350471
• Log P: 3.3504817
• 摩尔折射率: 110.5574 cm^3
• 极化性: 43.34061 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 3.8
• LOG S: -5.98
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5