N-[2-(4-fluorophenoxy)ethyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 479870
• 分子式: C21H23FN4O3
• 平均质量: 398.4307232
• 单一同位素质量: 398.17541884
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCOc1ccc(F)cc1)c2)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)OCCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C21H23FN4O3/c1-25-19-7-2-15(14-18(19)24-21(25)26-9-12-28-13-10-26)20(27)23-8-11-29-17-5-3-16(22)4-6-17/h2-7,14H,8-13H2,1H3,(H,23,27)
• InChIKey: YPUGFLDXXXSXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenoxy)ethyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenoxy)ethyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(4-fluorophenoxy)ethyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.642433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.76111
• LogD (pH = 7.4): 2.9156282
• Log P: 2.9180415
• 摩尔折射率: 107.5853 cm^3
• 极化性: 41.329403 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.1
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6