2-(3,4-dimethoxyphenyl)-1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 367206
• 分子式: C24H25N5O4
• 平均质量: 447.4864
• 单一同位素质量: 447.19065431
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3nonc3C)CC1)cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)c1nonc1C)cccc2
• InChI: InChI=1S/C24H25N5O4/c1-15-22(27-33-26-15)24(30)28-12-10-17(11-13-28)29-19-7-5-4-6-18(19)25-23(29)16-8-9-20(31-2)21(14-16)32-3/h4-9,14,17H,10-13H2,1-3H3
• InChIKey: ZZGAUTABTNIVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 2-(3,4-dimethoxyphenyl)-1-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2954657
• LogD (pH = 7.4): 2.40494
• Log P: 2.4065485
• 摩尔折射率: 132.8761 cm^3
• 极化性: 47.739594 Å^3
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.01
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 3