1-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 788230
• 分子式: C18H22N6O4
• 平均质量: 386.40508
• 单一同位素质量: 386.17025321
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCOc1nonc1C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCOc1nonc1C
• InChI: InChI=1S/C18H22N6O4/c1-12-17(22-28-21-12)27-8-5-19-16(25)13-3-4-15-14(11-13)20-18(23(15)2)24-6-9-26-10-7-24/h3-4,11H,5-10H2,1-2H3,(H,19,25)
• InChIKey: JIKPGKRDJLUQIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.642418
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.93308115
• LogD (pH = 7.4): 1.0875993
• Log P: 1.0900124
• 摩尔折射率: 102.6445 cm^3
• 极化性: 38.609745 Å^3
• 极化表面积: 107.54 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: 7
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.6
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 6