3-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]benzamide

• ChemBase编号: 463238
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCOCC2)COC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C20H30N2O4/c1-20(2,24)7-6-15-4-3-5-16(12-15)19(23)21-17-13-26-14-18(17)22-8-10-25-11-9-22/h3-5,12,17-18,24H,6-11,13-14H2,1-2H3,(H,21,23)/t17-,18-/m0/s1
• InChIKey: UTUACHWZCIIYJB-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(3R*,4R*)-4-(4-morpholinyl)tetrahydro-3-furanyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.91169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0741479
• LogD (pH = 7.4): 1.4053878
• Log P: 1.4117718
• 摩尔折射率: 100.7705 cm^3
• 极化性: 39.106354 Å^3
• 极化表面积: 71.03 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: 1.37
• LOG S: -3.01
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6