[2,2-dimethyl-3-(morpholin-4-yl)propyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 676026
• 分子式: C18H27FN4O
• 平均质量: 334.4315832
• 单一同位素质量: 334.21688972
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CC(CN1CCOCC1)(C)C)C
• Canonical SMILES: CN(CC(CN1CCOCC1)(C)C)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C18H27FN4O/c1-18(2,13-23-6-8-24-9-7-23)12-22(3)11-17-20-15-5-4-14(19)10-16(15)21-17/h4-5,10H,6-9,11-13H2,1-3H3,(H,20,21)
• InChIKey: NPYAHIHYZNIPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(morpholin-4-yl)propyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC传统名: [2,2-dimethyl-3-(morpholin-4-yl)propyl][(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: (2,2-dimethyl-3-morpholin-4-ylpropyl)[(6-fluoro-1H-benzimidazol-2-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 11.081149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9109582
• LogD (pH = 7.4): 1.3442062
• Log P: 2.248548
• 摩尔折射率: 93.7729 cm^3
• 极化性: 37.5647 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 2.32
• LOG S: -2.61
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6