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

• ChemBase编号: 340560
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H28N2O4/c1-14-9-18(27-23-14)11-17-12-26-13-19(17)22-20(24)16-6-4-5-15(10-16)7-8-21(2,3)25/h4-6,9-10,17,19,25H,7-8,11-13H2,1-3H3,(H,22,24)/t17-,19+/m1/s1
• InChIKey: YKJCOFFVUVOOSI-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.923455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9295202
• LogD (pH = 7.4): 1.9295257
• Log P: 1.9295257
• 摩尔折射率: 104.0495 cm^3
• 极化性: 39.43786 Å^3
• 极化表面积: 84.59 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: 2
• Log P: 1.42
• LOG S: -3.13
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7