5-amino-2-(2-methoxyphenyl)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 664595
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(n(c2c(C(=O)NCc3oc(cc3)C)cc(cc2n1)N)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(cc(c2)N)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C22H22N4O3/c1-13-8-9-15(29-13)12-24-22(27)17-10-14(23)11-18-20(17)26(2)21(25-18)16-6-4-5-7-19(16)28-3/h4-11H,12,23H2,1-3H3,(H,24,27)
• InChIKey: QRZCYPTULXUBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-2-(2-methoxyphenyl)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-amino-2-(2-methoxyphenyl)-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-amino-2-(2-methoxyphenyl)-1-methyl-N-[(5-methyl-2-furyl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.655694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3224008
• LogD (pH = 7.4): 2.575408
• Log P: 2.5799506
• 摩尔折射率: 122.2587 cm^3
• 极化性: 43.226692 Å^3
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.58
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 4