5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-(1,2-oxazol-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 379905
• 分子式: C23H23N5O4
• 平均质量: 433.45982
• 单一同位素质量: 433.17500424
• SMILES: c1(n(c2c(C(=O)NCc3nocc3)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)NCc1nocc1
• InChI: InChI=1S/C23H23N5O4/c1-4-28-21-19(23(30)24-13-16-8-9-32-27-16)11-17(25-14(2)29)12-20(21)26-22(28)15-6-5-7-18(10-15)31-3/h5-12H,4,13H2,1-3H3,(H,24,30)(H,25,29)
• InChIKey: NWVQMODUCVPYFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-(1,2-oxazol-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N-(1,2-oxazol-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-N-(3-isoxazolylmethyl)-2-(3-methoxyphenyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.517628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1696503
• LogD (pH = 7.4): 2.1893463
• Log P: 2.189604
• 摩尔折射率: 130.5491 cm^3
• 极化性: 46.16586 Å^3
• 极化表面积: 111.28 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: 7
• 质子供体: 2
• Log P: 3.08
• LOG S: -5.58
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 5