methyl[(3-methylquinoxalin-2-yl)methyl][3-(oxolan-2-yl)propyl]amine

• ChemBase编号: 447444
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1c(c(nc2c1cccc2)C)CN(CCCC1OCCC1)C
• Canonical SMILES: CN(Cc1nc2ccccc2nc1C)CCCC1CCCO1
• InChI: InChI=1S/C18H25N3O/c1-14-18(20-17-10-4-3-9-16(17)19-14)13-21(2)11-5-7-15-8-6-12-22-15/h3-4,9-10,15H,5-8,11-13H2,1-2H3
• InChIKey: GUTRMXMDBIWCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylquinoxalin-2-yl)methyl][3-(oxolan-2-yl)propyl]amine
• IUPAC传统名: methyl[(3-methylquinoxalin-2-yl)methyl][3-(oxolan-2-yl)propyl]amine
• 别名: N-methyl-N-[(3-methylquinoxalin-2-yl)methyl]-3-(tetrahydrofuran-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0051608603
• LogD (pH = 7.4): 1.757475
• Log P: 2.4492285
• 摩尔折射率: 87.8271 cm^3
• 极化性: 35.919586 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 2.28
• LOG S: -2.32
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6