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

• ChemBase编号: 612540
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(nc2c(n1C)cccc2)CN(CC(N1CCOCC1)(C)C)C
• Canonical SMILES: CN(CC(N1CCOCC1)(C)C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H28N4O/c1-18(2,22-9-11-23-12-10-22)14-20(3)13-17-19-15-7-5-6-8-16(15)21(17)4/h5-8H,9-14H2,1-4H3
• InChIKey: FULXRBNBEPPZQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6165877
• LogD (pH = 7.4): 1.1851712
• Log P: 1.9950391
• 摩尔折射率: 93.8855 cm^3
• 极化性: 37.86967 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.73
• LOG S: -2.83
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5