N-(2,3-dihydro-1H-inden-1-yl)-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 646158
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NC3c4c(CC3)cccc4)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C28H28N4O3/c1-35-17-26(33)30-25-16-21(28(34)31-23-12-11-20-9-5-6-10-22(20)23)15-24-27(25)32(18-29-24)14-13-19-7-3-2-4-8-19/h2-10,15-16,18,23H,11-14,17H2,1H3,(H,30,33)(H,31,34)
• InChIKey: OYBMQJHGRYECOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-7-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.525441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8182733
• LogD (pH = 7.4): 3.9016783
• Log P: 3.902917
• 摩尔折射率: 136.7177 cm^3
• 极化性: 52.404655 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.63
• LOG S: -6.44
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7