N-({[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]carbamoyl}methyl)propanamide

• ChemBase编号: 713343
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CNC(=O)CC)COC1
• Canonical SMILES: CCC(=O)NCC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C14H21N3O4/c1-3-13(18)15-6-14(19)16-12-8-20-7-10(12)5-11-4-9(2)17-21-11/h4,10,12H,3,5-8H2,1-2H3,(H,15,18)(H,16,19)/t10-,12+/m1/s1
• InChIKey: VENLPACEDMGFEP-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-({[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]carbamoyl}methyl)propanamide
• IUPAC传统名: N-({[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]carbamoyl}methyl)propanamide
• 别名: N-[2-({(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}amino)-2-oxoethyl]propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.290512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99243325
• LogD (pH = 7.4): -0.9924329
• Log P: -0.9924279
• 摩尔折射率: 75.5805 cm^3
• 极化性: 28.974657 Å^3
• 极化表面积: 93.46 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: 2
• Log P: -0.8
• LOG S: -1.98
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6