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

• ChemBase编号: 383102
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCC(Oc1cccnc1)C)CCc1ccccc1
• InChI: InChI=1S/C27H29N5O4/c1-19(36-22-9-6-11-28-16-22)15-29-27(34)23-13-21(31-25(33)17-35-2)14-24-26(23)32(18-30-24)12-10-20-7-4-3-5-8-20/h3-9,11,13-14,16,18-19H,10,12,15,17H2,1-2H3,(H,29,34)(H,31,33)
• InChIKey: BQOOSSSSVKDEIO-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)propyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-3-(2-phenylethyl)-N-[2-(pyridin-3-yloxy)propyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-N-[2-(3-pyridinyloxy)propyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3721485
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3392692
• LogD (pH = 7.4): 2.4752483
• Log P: 2.4771717
• 摩尔折射率: 137.3384 cm^3
• 极化性: 52.91333 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: 3.56
• LOG S: -5.49
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 10