N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1H-1,3-benzodiazole-6-carboxamide

• ChemBase编号: 364783
• 分子式: C23H21N5O3
• 平均质量: 415.44454
• 单一同位素质量: 415.16443956
• SMILES: n1c([nH]c2c1ccc(C(=O)NCC1Oc3c(cc(c4nnc(cc4)OC)cc3)C1)c2)C
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C23H21N5O3/c1-13-25-19-5-3-15(11-20(19)26-13)23(29)24-12-17-10-16-9-14(4-7-21(16)31-17)18-6-8-22(30-2)28-27-18/h3-9,11,17H,10,12H2,1-2H3,(H,24,29)(H,25,26)
• InChIKey: BKTKSQFWSGIRJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1H-1,3-benzodiazole-6-carboxamide
• IUPAC传统名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1H-benzimidazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.379306
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8927935
• LogD (pH = 7.4): 2.4561408
• Log P: 2.4730098
• 摩尔折射率: 116.1636 cm^3
• 极化性: 45.993908 Å^3
• 极化表面积: 102.02 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: 6
• 质子供体: 2
• Log P: 3.22
• LOG S: -6.46
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 4