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

• ChemBase编号: 366220
• 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)NCCCOc1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCCCOc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C27H29N5O4/c1-35-18-25(33)31-21-15-23(27(34)29-12-6-14-36-22-9-5-11-28-17-22)26-24(16-21)30-19-32(26)13-10-20-7-3-2-4-8-20/h2-5,7-9,11,15-17,19H,6,10,12-14,18H2,1H3,(H,29,34)(H,31,33)
• InChIKey: LODKZPXQLBIKCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372402
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9803389
• LogD (pH = 7.4): 2.1185975
• Log P: 2.1205566
• 摩尔折射率: 137.785 cm^3
• 极化性: 52.913544 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.67
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 11