N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 591252
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCc1nc(c(s1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H19N3O4S/c1-11-12(2)26-17(20-11)8-19-18(22)15-9-25-16(21-15)10-24-14-6-4-5-13(7-14)23-3/h4-7,9H,8,10H2,1-3H3,(H,19,22)
• InChIKey: BVPMSGKJIAHKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.976971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0906637
• LogD (pH = 7.4): 2.0912466
• Log P: 2.0912642
• 摩尔折射率: 96.0323 cm^3
• 极化性: 36.599686 Å^3
• 极化表面积: 86.48 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: 2.67
• LOG S: -4.53
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6