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

• ChemBase编号: 389556
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN(Cc2ccccc2)C)COC1
• Canonical SMILES: CN(Cc1ccccc1)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H25N3O3/c1-14-8-17(25-21-14)9-16-12-24-13-18(16)20-19(23)11-22(2)10-15-6-4-3-5-7-15/h3-8,16,18H,9-13H2,1-2H3,(H,20,23)/t16-,18+/m1/s1
• InChIKey: IZEOAZRUNXKQFY-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.667419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78621835
• LogD (pH = 7.4): 0.766973
• Log P: 1.0282911
• 摩尔折射率: 96.1917 cm^3
• 极化性: 36.941605 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.87
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7