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

• ChemBase编号: 512220
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC(C1=CCCCC1)C)c2)N1CCOCC1
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-15(16-6-4-3-5-7-16)22-20(26)17-8-9-19-18(14-17)23-21(24(19)2)25-10-12-27-13-11-25/h6,8-9,14-15H,3-5,7,10-13H2,1-2H3,(H,22,26)
• InChIKey: HPAGUAWAULHQKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.777891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1787195
• LogD (pH = 7.4): 3.3321302
• Log P: 3.3345225
• 摩尔折射率: 107.7535 cm^3
• 极化性: 41.464317 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.55
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4