N-(cyclobutylmethyl)-7-(2-methoxyacetamido)-1-methyl-N-(oxolan-2-ylmethyl)-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 636827
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)N(CC1OCCC1)CC1CCC1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C28H34N4O4/c1-31-26-23(29-25(33)18-35-2)14-21(15-24(26)30-27(31)20-10-4-3-5-11-20)28(34)32(16-19-8-6-9-19)17-22-12-7-13-36-22/h3-5,10-11,14-15,19,22H,6-9,12-13,16-18H2,1-2H3,(H,29,33)
• InChIKey: GRJJQTBDRFWTLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-7-(2-methoxyacetamido)-1-methyl-N-(oxolan-2-ylmethyl)-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-7-(2-methoxyacetamido)-1-methyl-N-(oxolan-2-ylmethyl)-2-phenyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(cyclobutylmethyl)-7-[(methoxyacetyl)amino]-1-methyl-2-phenyl-N-(tetrahydro-2-furanylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.539685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.488995
• LogD (pH = 7.4): 3.5129218
• Log P: 3.5132666
• 摩尔折射率: 149.9527 cm^3
• 极化性: 54.570187 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8