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

• ChemBase编号: 360798
• 分子式: C28H29N5O3
• 平均质量: 483.56156
• 单一同位素质量: 483.22703981
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)N(Cc1ccccc1)CCO)c2)c1ccncc1)C
• Canonical SMILES: OCCN(C(=O)c1cc(NC(=O)C2CCC2)c2c(c1)nc(n2C)c1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C28H29N5O3/c1-32-25-23(30-26(32)20-10-12-29-13-11-20)16-22(17-24(25)31-27(35)21-8-5-9-21)28(36)33(14-15-34)18-19-6-3-2-4-7-19/h2-4,6-7,10-13,16-17,21,34H,5,8-9,14-15,18H2,1H3,(H,31,35)
• InChIKey: UMXSFGVGGRQNFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.245655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0441356
• LogD (pH = 7.4): 3.0841727
• Log P: 3.0847166
• 摩尔折射率: 149.4498 cm^3
• 极化性: 54.027275 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: 3.32
• LOG S: -5.65
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 8