2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 519115
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H22N4O4/c1-28-16-8-7-15(20(11-16)29-2)9-10-23-22(27)18-13-30-21(25-18)12-26-14-24-17-5-3-4-6-19(17)26/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,23,27)
• InChIKey: NGVVMVAHZGONMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.391786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1030517
• LogD (pH = 7.4): 2.3751855
• Log P: 2.3806696
• 摩尔折射率: 110.4113 cm^3
• 极化性: 43.135635 Å^3
• 极化表面积: 91.41 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: 7
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.12
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6