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

• ChemBase编号: 729424
• 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)N(Cc1nc(sc1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C18H19N3O4S/c1-12-19-13(11-26-12)8-21(2)18(22)16-9-25-17(20-16)10-24-15-6-4-5-14(7-15)23-3/h4-7,9,11H,8,10H2,1-3H3
• InChIKey: CDXUPMNCWMZAIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6680976
• LogD (pH = 7.4): 1.6690671
• Log P: 1.6690795
• 摩尔折射率: 95.8727 cm^3
• 极化性: 36.675854 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 1.49
• LOG S: -2.58
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6