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

• ChemBase编号: 326681
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: C(=O)(c1cc2ncn(c2c(NC(=O)C)c1)CCc1ncccc1)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(NC(=O)C)c2c(c1)ncn2CCc1ccccn1)C(C)C
• InChI: InChI=1S/C22H27N5O3/c1-15(2)27(10-11-28)22(30)17-12-19-21(20(13-17)25-16(3)29)26(14-24-19)9-7-18-6-4-5-8-23-18/h4-6,8,12-15,28H,7,9-11H2,1-3H3,(H,25,29)
• InChIKey: OFLYKSDYOGVDRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.60366684
• LogD (pH = 7.4): 0.922112
• Log P: 0.92744917
• 摩尔折射率: 115.6926 cm^3
• 极化性: 44.410507 Å^3
• 极化表面积: 100.35 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: 1.16
• LOG S: -4.03
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 7