N-[1-(2-chlorophenyl)ethyl]-5-acetamido-1-(2-methoxyethyl)-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 585453
• 分子式: C26H26ClN5O3
• 平均质量: 491.96934
• 单一同位素质量: 491.1724174
• SMILES: n1(c(nc2c1c(C(=O)NC(c1c(Cl)cccc1)C)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NC(c1ccccc1Cl)C)c1ccccn1
• InChI: InChI=1S/C26H26ClN5O3/c1-16(19-8-4-5-9-21(19)27)29-26(34)20-14-18(30-17(2)33)15-23-24(20)32(12-13-35-3)25(31-23)22-10-6-7-11-28-22/h4-11,14-16H,12-13H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: LDRYVHSSXSENGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-chlorophenyl)ethyl]-5-acetamido-1-(2-methoxyethyl)-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[1-(2-chlorophenyl)ethyl]-6-acetamido-3-(2-methoxyethyl)-2-(pyridin-2-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-N-[1-(2-chlorophenyl)ethyl]-1-(2-methoxyethyl)-2-(2-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.550011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6862335
• LogD (pH = 7.4): 3.6862714
• Log P: 3.6862721
• 摩尔折射率: 146.1557 cm^3
• 极化性: 53.01586 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 4.15
• LOG S: -6.85
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7