3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase编号: 427489
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: c1(onc(c1)C)CN(C(=O)CC(c1c(Cl)cccc1)c1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1Cl)CC(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C21H21ClN2O3/c1-14-10-17(27-23-14)13-24(2)21(26)12-19(15-6-5-7-16(25)11-15)18-8-3-4-9-20(18)22/h3-11,19,25H,12-13H2,1-2H3
• InChIKey: XDKNZYRLYYFKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.438564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5576103
• LogD (pH = 7.4): 3.553732
• Log P: 3.5576646
• 摩尔折射率: 105.5351 cm^3
• 极化性: 40.152493 Å^3
• 极化表面积: 66.57 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: 2.79
• LOG S: -5.13
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6