2-cyclobutyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-(2-methoxyacetamido)-N,1-dimethyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 463298
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: n1(c(nc2c1c(C(=O)N(CC1Oc3c(C1)cccc3)C)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(CC1Cc2c(O1)cccc2)C)C)C1CCC1
• InChI: InChI=1S/C26H30N4O4/c1-29(14-19-11-17-7-4-5-10-22(17)34-19)26(32)20-12-18(27-23(31)15-33-3)13-21-24(20)30(2)25(28-21)16-8-6-9-16/h4-5,7,10,12-13,16,19H,6,8-9,11,14-15H2,1-3H3,(H,27,31)
• InChIKey: YJYPUUZXYGRXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-(2-methoxyacetamido)-N,1-dimethyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-cyclobutyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-6-(2-methoxyacetamido)-N,3-dimethyl-1,3-benzodiazole-4-carboxamide
• 别名: 2-cyclobutyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-[(methoxyacetyl)amino]-N,1-dimethyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.373881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8002927
• LogD (pH = 7.4): 2.9338644
• Log P: 2.9358962
• 摩尔折射率: 130.0263 cm^3
• 极化性: 50.121277 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.45
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6