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

• ChemBase编号: 660259
• 分子式: C21H19ClN4O4
• 平均质量: 426.85296
• 单一同位素质量: 426.10948279
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C21H19ClN4O4/c1-26(11-20-23-17-7-6-13(22)8-18(17)24-20)21(27)19-10-16(30-25-19)12-29-15-5-3-4-14(9-15)28-2/h3-10H,11-12H2,1-2H3,(H,23,24)
• InChIKey: VAUMHTPATODDGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.36785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9587765
• LogD (pH = 7.4): 3.0375552
• Log P: 3.0387082
• 摩尔折射率: 111.0712 cm^3
• 极化性: 43.273212 Å^3
• 极化表面积: 93.48 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: 1
• Log P: 3.28
• LOG S: -5.25
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 6