5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 407467
• 分子式: C19H18ClN3O4
• 平均质量: 387.81692
• 单一同位素质量: 387.09858375
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C19H18ClN3O4/c1-23(11-13-4-3-7-21-10-13)19(24)17-9-15(27-22-17)12-26-18-6-5-14(25-2)8-16(18)20/h3-10H,11-12H2,1-2H3
• InChIKey: XKXDBDFZWDYZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.389337
• LogD (pH = 7.4): 2.4606013
• Log P: 2.461611
• 摩尔折射率: 100.6768 cm^3
• 极化性: 38.12073 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.56
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6