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

• ChemBase编号: 709156
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(Cc1nc(no1)C)C)c2)N1CCOCC1
• Canonical SMILES: Cc1noc(n1)CN(C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)C
• InChI: InChI=1S/C18H22N6O3/c1-12-19-16(27-21-12)11-22(2)17(25)13-4-5-15-14(10-13)20-18(23(15)3)24-6-8-26-9-7-24/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: WKDJXTUFSGRQIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4542522
• LogD (pH = 7.4): 1.6040901
• Log P: 1.6064116
• 摩尔折射率: 100.8935 cm^3
• 极化性: 37.889656 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.83
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 4