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

• ChemBase编号: 501384
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NCCCc3cnccc3)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C27H29N5O3/c1-35-18-25(33)31-24-16-22(27(34)29-13-6-10-21-9-5-12-28-17-21)15-23-26(24)32(19-30-23)14-11-20-7-3-2-4-8-20/h2-5,7-9,12,15-17,19H,6,10-11,13-14,18H2,1H3,(H,29,34)(H,31,33)
• InChIKey: MDWLOQYXANHEGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.525488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6961412
• LogD (pH = 7.4): 2.871664
• Log P: 2.8742502
• 摩尔折射率: 136.336 cm^3
• 极化性: 52.234318 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 3.23
• LOG S: -6.06
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 10