methyl 2-{[3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]formamido}acetate

• ChemBase编号: 316673
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: C1(ON=C(C1)Cc1c2c(ccc1)cccc2)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)C1ON=C(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C18H18N2O4/c1-23-17(21)11-19-18(22)16-10-14(20-24-16)9-13-7-4-6-12-5-2-3-8-15(12)13/h2-8,16H,9-11H2,1H3,(H,19,22)
• InChIKey: BFSOXQRHOUKTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]formamido}acetate
• IUPAC传统名: methyl 2-{[3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]formamido}acetate
• 别名: methyl N-{[3-(1-naphthylmethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 12.242317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9790503
• LogD (pH = 7.4): 1.9863299
• Log P: 1.9864291
• 摩尔折射率: 87.2137 cm^3
• 极化性: 35.22139 Å^3
• 极化表面积: 76.99 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: 1
• Log P: 3.33
• LOG S: -3.35
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 5