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

• ChemBase编号: 489717
• 分子式: C19H23ClN2O5
• 平均质量: 394.84932
• 单一同位素质量: 394.12954953
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C19H23ClN2O5/c1-22(11-14-5-3-4-8-25-14)19(23)17-10-15(27-21-17)12-26-18-7-6-13(24-2)9-16(18)20/h6-7,9-10,14H,3-5,8,11-12H2,1-2H3
• InChIKey: SRKDJLMTWBPYNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8179681
• LogD (pH = 7.4): 2.8179681
• Log P: 2.8179681
• 摩尔折射率: 101.0768 cm^3
• 极化性: 38.633675 Å^3
• 极化表面积: 74.03 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: 2.74
• LOG S: -3.99
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6