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

• ChemBase编号: 863369
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1nc[nH]c1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H22N6O2/c1-23-16-3-2-13(17(25)20-5-4-14-11-19-12-21-14)10-15(16)22-18(23)24-6-8-26-9-7-24/h2-3,10-12H,4-9H2,1H3,(H,19,21)(H,20,25)
• InChIKey: LCNOCBDXXBUGOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.090323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.109376945
• LogD (pH = 7.4): 1.0013311
• Log P: 1.0557775
• 摩尔折射率: 98.5613 cm^3
• 极化性: 37.798244 Å^3
• 极化表面积: 88.07 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: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.03
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5