2-benzyl-N-ethyl-1-methyl-N-(oxolan-2-ylmethyl)-5-propanamido-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 414470
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(NC(=O)CC)cc2c1n(C)c(n2)Cc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C26H32N4O3/c1-4-24(31)27-19-15-21(26(32)30(5-2)17-20-12-9-13-33-20)25-22(16-19)28-23(29(25)3)14-18-10-7-6-8-11-18/h6-8,10-11,15-16,20H,4-5,9,12-14,17H2,1-3H3,(H,27,31)
• InChIKey: JUQWUPJDTRGEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-ethyl-1-methyl-N-(oxolan-2-ylmethyl)-5-propanamido-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-benzyl-N-ethyl-3-methyl-N-(oxolan-2-ylmethyl)-6-propanamido-1,3-benzodiazole-4-carboxamide
• 别名: 2-benzyl-N-ethyl-1-methyl-5-(propionylamino)-N-(tetrahydro-2-furanylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.452836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3483565
• LogD (pH = 7.4): 3.4507298
• Log P: 3.4522202
• 摩尔折射率: 130.3928 cm^3
• 极化性: 50.1731 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.56
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6