N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(morpholin-4-yl)benzamide

• ChemBase编号: 379753
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(N2CCOCC2)cccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H25N3O4/c1-14-10-16(27-22-14)11-15-12-26-13-18(15)21-20(24)17-4-2-3-5-19(17)23-6-8-25-9-7-23/h2-5,10,15,18H,6-9,11-13H2,1H3,(H,21,24)/t15-,18+/m1/s1
• InChIKey: ACKFZQBEINXGJU-QAPCUYQASA-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]-2-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(morpholin-4-yl)benzamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-morpholin-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.365921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1560317
• LogD (pH = 7.4): 1.1560373
• Log P: 1.1560373
• 摩尔折射率: 102.3237 cm^3
• 极化性: 38.183792 Å^3
• 极化表面积: 76.83 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: 1
• Log P: 0.02
• LOG S: -3.23
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5