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

• ChemBase编号: 591648
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C22H30N4O2/c1-3-25-11-13-26(14-12-25)16-18-15-20(23-28-18)22(27)24(2)21-10-6-8-17-7-4-5-9-19(17)21/h4-5,7,9,15,21H,3,6,8,10-14,16H2,1-2H3
• InChIKey: UOKOQSXWCYWZAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5223794
• LogD (pH = 7.4): 2.253399
• Log P: 2.8002255
• 摩尔折射率: 112.0131 cm^3
• 极化性: 42.35701 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.58
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5