[(2,2-dimethyloxan-4-yl)methyl](methyl)(quinoxalin-2-ylmethyl)amine

• ChemBase编号: 663260
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1c(cnc2c1cccc2)CN(CC1CC(OCC1)(C)C)C
• Canonical SMILES: CN(Cc1cnc2c(n1)cccc2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H25N3O/c1-18(2)10-14(8-9-22-18)12-21(3)13-15-11-19-16-6-4-5-7-17(16)20-15/h4-7,11,14H,8-10,12-13H2,1-3H3
• InChIKey: FLWYDDKBZNBSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl](methyl)(quinoxalin-2-ylmethyl)amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl](methyl)(quinoxalin-2-ylmethyl)amine
• 别名: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24052763
• LogD (pH = 7.4): 1.5329105
• Log P: 2.4408855
• 摩尔折射率: 87.8214 cm^3
• 极化性: 36.000896 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.54
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4