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

• ChemBase编号: 383206
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)N(Cc1ccccc1)CC)c2)c1ccncc1)C
• Canonical SMILES: CCN(C(=O)c1cc(NC(=O)C2CCC2)c2c(c1)nc(n2C)c1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C28H29N5O2/c1-3-33(18-19-8-5-4-6-9-19)28(35)22-16-23-25(24(17-22)31-27(34)21-10-7-11-21)32(2)26(30-23)20-12-14-29-15-13-20/h4-6,8-9,12-17,21H,3,7,10-11,18H2,1-2H3,(H,31,34)
• InChIKey: DVWUOMRLAUUZGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2458935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0909667
• LogD (pH = 7.4): 4.1310816
• Log P: 4.1316266
• 摩尔折射率: 147.9061 cm^3
• 极化性: 53.42423 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 4.31
• LOG S: -6.48
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6