[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][2-methyl-1-(morpholin-4-yl)propan-2-yl]amine

• ChemBase编号: 472283
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: n1c([nH]c2c1ccc(c2C)C)CNC(CN1CCOCC1)(C)C
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CNC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C18H28N4O/c1-13-5-6-15-17(14(13)2)21-16(20-15)11-19-18(3,4)12-22-7-9-23-10-8-22/h5-6,19H,7-12H2,1-4H3,(H,20,21)
• InChIKey: GSXANPJRCIWZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][2-methyl-1-(morpholin-4-yl)propan-2-yl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][2-methyl-1-(morpholin-4-yl)propan-2-yl]amine
• 别名: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-2-methyl-1-morpholin-4-ylpropan-2-amine

理论计算性质

JChem

• Acid pKa: 12.079039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25387007
• LogD (pH = 7.4): 1.5845451
• Log P: 2.4151578
• 摩尔折射率: 93.7765 cm^3
• 极化性: 37.790653 Å^3
• 极化表面积: 53.18 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: 2.96
• LOG S: -3.02
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 5