2-cyclobutyl-1-methyl-N-[(4-methylphenyl)methyl]-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 316154
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCc1ccc(cc1)C)c2)C1CCC1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1
• InChI: InChI=1S/C26H30N4O3/c1-16-8-10-17(11-9-16)15-27-25(31)19-13-20-23(30(2)24(28-20)18-5-3-6-18)21(14-19)29-26(32)22-7-4-12-33-22/h8-11,13-14,18,22H,3-7,12,15H2,1-2H3,(H,27,31)(H,29,32)
• InChIKey: VPHCAGFALDZHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-methyl-N-[(4-methylphenyl)methyl]-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-cyclobutyl-1-methyl-N-[(4-methylphenyl)methyl]-7-(oxolane-2-amido)-1,3-benzodiazole-5-carboxamide
• 别名: 2-cyclobutyl-1-methyl-N-(4-methylbenzyl)-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.459574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.668334
• LogD (pH = 7.4): 3.8217344
• Log P: 3.8241632
• 摩尔折射率: 128.5377 cm^3
• 极化性: 49.364296 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.48
• LOG S: -7.08
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6