5-benzamido-1-cyclopentyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 435302
• 分子式: C25H26N6O3
• 平均质量: 458.51234
• 单一同位素质量: 458.20663872
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)Cc1nonc1C
• InChI: InChI=1S/C25H26N6O3/c1-16-22(29-34-28-16)14-30(2)25(33)20-12-18(27-24(32)17-8-4-3-5-9-17)13-21-23(20)31(15-26-21)19-10-6-7-11-19/h3-5,8-9,12-13,15,19H,6-7,10-11,14H2,1-2H3,(H,27,32)
• InChIKey: UEMPOOJCJCMSDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzamido-1-cyclopentyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-benzamido-3-cyclopentyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(benzoylamino)-1-cyclopentyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.611678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6903832
• LogD (pH = 7.4): 2.7530391
• Log P: 2.7539196
• 摩尔折射率: 129.7362 cm^3
• 极化性: 48.646614 Å^3
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.81
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 6