N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 629918
• 分子式: C20H15F2N3O3S
• 平均质量: 415.4132064
• 单一同位素质量: 415.0802188
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(F)cccc1F)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H15F2N3O3S/c1-25(10-18-23-15-7-2-3-8-17(15)29-18)20(26)16-9-12(28-24-16)11-27-19-13(21)5-4-6-14(19)22/h2-9H,10-11H2,1H3
• InChIKey: GSFUDGQIRZTYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-5-[(2,6-difluorophenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7316556
• LogD (pH = 7.4): 3.7317057
• Log P: 3.7317064
• 摩尔折射率: 102.3962 cm^3
• 极化性: 39.276726 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.99
• LOG S: -4.78
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6