N-methyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase编号: 517420
• 分子式: C20H19N5O3S
• 平均质量: 409.46156
• 单一同位素质量: 409.12086049
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C20H19N5O3S/c1-13-10-16(24-28-13)19-23-22-17(27-19)8-9-18(26)25(2)11-15-12-29-20(21-15)14-6-4-3-5-7-14/h3-7,10,12H,8-9,11H2,1-2H3
• InChIKey: FPOSXKMVGVLWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: N-methyl-3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.00715
• LogD (pH = 7.4): 2.0072565
• Log P: 2.007258
• 摩尔折射率: 129.6549 cm^3
• 极化性: 41.58581 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: 0.84
• LOG S: -4.23
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 7