N-methyl-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)acetamide

• ChemBase编号: 415581
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C18H21N3O4/c1-19-17(22)10-20-18(23)16-9-15(25-21-16)11-24-14-7-6-12-4-2-3-5-13(12)8-14/h6-9H,2-5,10-11H2,1H3,(H,19,22)(H,20,23)
• InChIKey: IUHNWSDQUQIFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)acetamide
• IUPAC传统名: N-methyl-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)acetamide
• 别名: N-[2-(methylamino)-2-oxoethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.126077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6317317
• LogD (pH = 7.4): 1.6317246
• Log P: 1.6317319
• 摩尔折射率: 92.3421 cm^3
• 极化性: 34.539253 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.7
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6