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

• ChemBase编号: 494558
• 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)Cc2ccc(N(C)C)cc2)COC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N(C)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H25N3O3/c1-13-8-17(25-21-13)10-15-11-24-12-18(15)20-19(23)9-14-4-6-16(7-5-14)22(2)3/h4-8,15,18H,9-12H2,1-3H3,(H,20,23)/t15-,18+/m1/s1
• InChIKey: VUTNGLAUCLOZBV-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2603811
• LogD (pH = 7.4): 1.3533787
• Log P: 1.3547032
• 摩尔折射率: 97.3006 cm^3
• 极化性: 36.56102 Å^3
• 极化表面积: 67.6 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.43
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6