methyl (2S)-2-{[5-(2,6-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-3-methylbutanoate

• ChemBase编号: 553992
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C19H24N2O5/c1-11(2)16(19(23)24-5)20-18(22)15-9-14(26-21-15)10-25-17-12(3)7-6-8-13(17)4/h6-9,11,16H,10H2,1-5H3,(H,20,22)/t16-/m0/s1
• InChIKey: VZBAZUNRRRRMQN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[5-(2,6-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-{[5-(2,6-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-3-methylbutanoate
• 别名: methyl N-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-L-valinate

理论计算性质

JChem

• Acid pKa: 12.24121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3917403
• LogD (pH = 7.4): 3.3917348
• Log P: 3.3917406
• 摩尔折射率: 96.482 cm^3
• 极化性: 36.6643 Å^3
• 极化表面积: 90.66 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: 6
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.24
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 6