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

• ChemBase编号: 636829
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccc2)C)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C21H20N4O3/c1-14-12-18(24-28-14)21-23-22-19(27-21)10-11-20(26)25(2)13-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: HLCCHALVPJUVHV-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-(naphthalen-1-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-(naphthalen-1-ylmethyl)propanamide
• 别名: N-methyl-3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]-N-(1-naphthylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2316997
• LogD (pH = 7.4): 2.2316997
• Log P: 2.2316997
• 摩尔折射率: 116.3173 cm^3
• 极化性: 40.99434 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -4.1
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6