N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 416422
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1c(noc1CCC(=O)N(Cc1cc2c(non2)cc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N5O3/c1-24(12-13-7-8-15-16(11-13)22-27-21-15)18(25)10-9-17-20-19(23-26-17)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
• InChIKey: QWKSESHUAXNYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0788593
• LogD (pH = 7.4): 3.0788593
• Log P: 3.0788593
• 摩尔折射率: 109.7242 cm^3
• 极化性: 38.36657 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6