7-cyclobutaneamido-N-(2-methoxyethyl)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 377907
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)NCCOC)c2)c1ccncc1)C
• Canonical SMILES: COCCNC(=O)c1cc(NC(=O)C2CCC2)c2c(c1)nc(n2C)c1ccncc1
• InChI: InChI=1S/C22H25N5O3/c1-27-19-17(25-20(27)14-6-8-23-9-7-14)12-16(21(28)24-10-11-30-2)13-18(19)26-22(29)15-4-3-5-15/h6-9,12-13,15H,3-5,10-11H2,1-2H3,(H,24,28)(H,26,29)
• InChIKey: LOUQZVHEEISNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclobutaneamido-N-(2-methoxyethyl)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-cyclobutaneamido-N-(2-methoxyethyl)-1-methyl-2-(pyridin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(cyclobutylcarbonyl)amino]-N-(2-methoxyethyl)-1-methyl-2-(4-pyridinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.242958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7373532
• LogD (pH = 7.4): 1.7791365
• Log P: 1.779694
• 摩尔折射率: 124.6917 cm^3
• 极化性: 44.50187 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.14
• LOG S: -5.15
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6