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

• ChemBase编号: 856423
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC(c1nc(no1)C)CC)c2)N1CCOCC1
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H24N6O3/c1-4-14(18-20-12(2)23-28-18)21-17(26)13-5-6-16-15(11-13)22-19(24(16)3)25-7-9-27-10-8-25/h5-6,11,14H,4,7-10H2,1-3H3,(H,21,26)
• InChIKey: NDMKVVMGETZVQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.280456
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2328997
• LogD (pH = 7.4): 2.3861442
• Log P: 2.3885295
• 摩尔折射率: 105.0147 cm^3
• 极化性: 39.723804 Å^3
• 极化表面积: 98.31 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: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.75
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 5