3-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-5-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 438305
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N(Cc2cnccc2)CCCn2cncc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N(Cc1cccnc1)CCCn1cncc1)C
• InChI: InChI=1S/C19H23N5O2/c1-3-17-18(15(2)26-22-17)19(25)24(13-16-6-4-7-20-12-16)10-5-9-23-11-8-21-14-23/h4,6-8,11-12,14H,3,5,9-10,13H2,1-2H3
• InChIKey: FAZRALUTDSJDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-5-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-N-[3-(imidazol-1-yl)propyl]-5-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-5-methyl-N-(pyridin-3-ylmethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5358317
• LogD (pH = 7.4): 1.0712636
• Log P: 1.1409383
• 摩尔折射率: 100.0015 cm^3
• 极化性: 37.00412 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -1.9
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8