methyl N-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]methyl}carbamate

• ChemBase编号: 350256
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: n1c(cc(o1)CN(C(=O)CNC(=O)OC)C)c1ccncc1
• Canonical SMILES: COC(=O)NCC(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C14H16N4O4/c1-18(13(19)8-16-14(20)21-2)9-11-7-12(17-22-11)10-3-5-15-6-4-10/h3-7H,8-9H2,1-2H3,(H,16,20)
• InChIKey: NFIMDJXKGJFCOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]methyl}carbamate
• IUPAC传统名: methyl N-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]methyl}carbamate
• 别名: methyl [2-(methyl{[3-(4-pyridinyl)-5-isoxazolyl]methyl}amino)-2-oxoethyl]carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.907034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24929903
• LogD (pH = 7.4): -0.24456735
• Log P: -0.2445054
• 摩尔折射率: 77.2258 cm^3
• 极化性: 30.569353 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: -1.89
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6