N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 730080
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C19H24N6O3/c1-3-24-6-8-25(9-7-24)13-15-11-18(20-27-15)19(26)23(2)12-14-4-5-16-17(10-14)22-28-21-16/h4-5,10-11H,3,6-9,12-13H2,1-2H3
• InChIKey: DDFZSMHGZSDNNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.116419
• LogD (pH = 7.4): 0.6146071
• Log P: 1.1614552
• 摩尔折射率: 105.9081 cm^3
• 极化性: 40.301422 Å^3
• 极化表面积: 91.74 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: 8
• 质子供体: 0
• Log P: -1.22
• LOG S: -2.27
• 极化表面积: 91.74 Å^2
• 可自由旋转的化学键: 6