N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-acetamido-2-(2-methoxyphenyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 411080
• 分子式: C28H28N4O4
• 平均质量: 484.54632
• 单一同位素质量: 484.2110554
• SMILES: c1(n(c2c(n1)cc(C(=O)NCC1c3c(CCO1)cccc3)cc2NC(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(NC(=O)C)cc(c2)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C28H28N4O4/c1-17(33)30-22-14-19(28(34)29-16-25-20-9-5-4-8-18(20)12-13-36-25)15-23-26(22)32(2)27(31-23)21-10-6-7-11-24(21)35-3/h4-11,14-15,25H,12-13,16H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: LEXWZOPCSYGECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-acetamido-2-(2-methoxyphenyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-acetamido-2-(2-methoxyphenyl)-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(2-methoxyphenyl)-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.455948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4254827
• LogD (pH = 7.4): 3.4392765
• Log P: 3.4394588
• 摩尔折射率: 148.904 cm^3
• 极化性: 53.75096 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 3.78
• LOG S: -7.14
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5