methyl 2-({3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}formamido)-4-(methylsulfanyl)butanoate

• ChemBase编号: 396144
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: C1(C(=O)NC(C(=O)OC)CCSC)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)C1ON=C(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H24N2O5S/c1-23-14-6-4-5-12(10-14)9-13-11-16(25-20-13)17(21)19-15(7-8-26-3)18(22)24-2/h4-6,10,15-16H,7-9,11H2,1-3H3,(H,19,21)
• InChIKey: AFIOCNMBJVFFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}formamido)-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-({3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}formamido)-4-(methylsulfanyl)butanoate
• 别名: methyl N-{[3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}methioninate

理论计算性质

JChem

• Acid pKa: 11.806936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.054714
• LogD (pH = 7.4): 2.0593984
• Log P: 2.0594738
• 摩尔折射率: 98.8093 cm^3
• 极化性: 38.875553 Å^3
• 极化表面积: 86.22 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.57
• 极化表面积: 86.22 Å^2
• 可自由旋转的化学键: 7