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

• ChemBase编号: 357468
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCc1c(ccc(c1)OC)OC)c2)C1CCC1)C
• Canonical SMILES: COc1ccc(c(c1)CNC(=O)c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)OC
• InChI: InChI=1S/C27H32N4O5/c1-31-24-20(29-25(31)16-6-4-7-16)13-17(14-21(24)30-27(33)23-8-5-11-36-23)26(32)28-15-18-12-19(34-2)9-10-22(18)35-3/h9-10,12-14,16,23H,4-8,11,15H2,1-3H3,(H,28,32)(H,30,33)
• InChIKey: SVFUWTUNKIYONH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.459421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8395877
• LogD (pH = 7.4): 2.9929707
• Log P: 2.9953992
• 摩尔折射率: 136.4229 cm^3
• 极化性: 52.644363 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 2
• Log P: 3.99
• LOG S: -6.4
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 6