5-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[2-(pyridin-3-yloxy)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 324647
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCCOc1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCCOc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C26H27N5O4/c1-34-17-24(32)30-20-14-22(26(33)28-11-13-35-21-8-5-10-27-16-21)25-23(15-20)29-18-31(25)12-9-19-6-3-2-4-7-19/h2-8,10,14-16,18H,9,11-13,17H2,1H3,(H,28,33)(H,30,32)
• InChIKey: UXAUSKGJZIHUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[2-(pyridin-3-yloxy)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-3-(2-phenylethyl)-N-[2-(pyridin-3-yloxy)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-N-[2-(3-pyridinyloxy)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372178
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9212024
• LogD (pH = 7.4): 2.0586505
• Log P: 2.0605967
• 摩尔折射率: 132.9196 cm^3
• 极化性: 51.072742 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.25
• LOG S: -5.34
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 10