[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl][1-(morpholin-4-yl)propan-2-yl]amine

• ChemBase编号: 582675
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNC(CN1CCOCC1)C
• Canonical SMILES: CC(CN1CCOCC1)NCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H26N4O/c1-13-4-3-5-15-17(13)20-16(19-15)6-7-18-14(2)12-21-8-10-22-11-9-21/h3-5,14,18H,6-12H2,1-2H3,(H,19,20)
• InChIKey: SUZCGYKXCMDUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl][1-(morpholin-4-yl)propan-2-yl]amine
• IUPAC传统名: [2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl][1-(morpholin-4-yl)propan-2-yl]amine
• 别名: N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-1-morpholin-4-ylpropan-2-amine

理论计算性质

JChem

• Acid pKa: 12.920564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9068178
• LogD (pH = 7.4): -0.2299867
• Log P: 1.8581725
• 摩尔折射率: 88.7965 cm^3
• 极化性: 35.946255 Å^3
• 极化表面积: 53.18 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: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -2.15
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 6