N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase编号: 549617
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: c1(c(onc1C)C)CCC(=O)NCC(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: OC(COc1ccc(c(c1)C)Cl)CNC(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C18H23ClN2O4/c1-11-8-15(4-6-17(11)19)24-10-14(22)9-20-18(23)7-5-16-12(2)21-25-13(16)3/h4,6,8,14,22H,5,7,9-10H2,1-3H3,(H,20,23)
• InChIKey: BNOWAMQTIXBFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC传统名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• 别名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(3,5-dimethylisoxazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.9184265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2989
• LogD (pH = 7.4): 2.298953
• Log P: 2.2989538
• 摩尔折射率: 96.2294 cm^3
• 极化性: 36.67703 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.11
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 8