5-(4-chloro-2-methoxyphenoxymethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 488286
• 分子式: C19H21ClN4O4
• 平均质量: 404.84744
• 单一同位素质量: 404.12513285
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N(Cc1c(nn(c1)C)C)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C19H21ClN4O4/c1-12-13(10-24(3)21-12)9-23(2)19(25)16-8-15(28-22-16)11-27-17-6-5-14(20)7-18(17)26-4/h5-8,10H,9,11H2,1-4H3
• InChIKey: KBNXXRICJKUZDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.237808
• LogD (pH = 7.4): 2.238505
• Log P: 2.2385137
• 摩尔折射率: 116.3286 cm^3
• 极化性: 39.361984 Å^3
• 极化表面积: 82.62 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: 7
• 质子供体: 0
• Log P: 1.84
• LOG S: -4.84
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6