3-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}-N-(propan-2-yl)benzamide

• ChemBase编号: 643073
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(NC(C)C)c1cc(C[C@H]2O[C@@H](CN3CCOCC3)CC2)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCOCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-15(2)21-20(23)17-5-3-4-16(12-17)13-18-6-7-19(25-18)14-22-8-10-24-11-9-22/h3-5,12,15,18-19H,6-11,13-14H2,1-2H3,(H,21,23)/t18-,19+/m0/s1
• InChIKey: GPCKHJYKQZZNNY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}-N-(propan-2-yl)benzamide
• IUPAC传统名: N-isopropyl-3-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}benzamide
• 别名: N-isopropyl-3-{[(2S*,5R*)-5-(morpholin-4-ylmethyl)tetrahydrofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Log P: 2.3108587
• 摩尔折射率: 99.4976 cm^3
• 极化性: 38.473755 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.113281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79315376
• LogD (pH = 7.4): 2.162836

Provided by Chembridge

• Log P: 2.23
• LOG S: -3.63
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1