2-[(dimethylcarbamoyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 440033
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: C(=O)(NCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)N(C)C
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CNC(=O)N(C)C
• InChI: InChI=1S/C14H22N4O4/c1-9-4-11(22-17-9)5-10-7-21-8-12(10)16-13(19)6-15-14(20)18(2)3/h4,10,12H,5-8H2,1-3H3,(H,15,20)(H,16,19)/t10-,12+/m1/s1
• InChIKey: HRELFPBHINFYCR-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.360935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5791625
• LogD (pH = 7.4): -1.5791576
• Log P: -1.5791571
• 摩尔折射率: 79.4237 cm^3
• 极化性: 30.135998 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -1.82
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5