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

• ChemBase编号: 326419
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCc1c(ccc(c1)F)C)c2)C1CCC1)C
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)C
• InChI: InChI=1S/C26H29FN4O3/c1-15-8-9-19(27)11-18(15)14-28-25(32)17-12-20-23(31(2)24(29-20)16-5-3-6-16)21(13-17)30-26(33)22-7-4-10-34-22/h8-9,11-13,16,22H,3-7,10,14H2,1-2H3,(H,28,32)(H,30,33)
• InChIKey: IZNHFJYDMARHTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.459515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.811038
• LogD (pH = 7.4): 3.9644363
• Log P: 3.966865
• 摩尔折射率: 128.7541 cm^3
• 极化性: 49.02973 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: 4.58
• LOG S: -7.21
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6