2-(1H-1,3-benzodiazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 359510
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1coc(n1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C22H22N4O3/c1-25(12-11-20(27)16-7-3-2-4-8-16)22(28)18-14-29-21(24-18)13-26-15-23-17-9-5-6-10-19(17)26/h2-10,14-15,20,27H,11-13H2,1H3
• InChIKey: SDHXKQYQQNWFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.783034
• LogD (pH = 7.4): 2.0551715
• Log P: 2.0606518
• 摩尔折射率: 108.4545 cm^3
• 极化性: 42.393017 Å^3
• 极化表面积: 84.39 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: 1.44
• LOG S: -3.61
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 7