methyl[(3-methylquinoxalin-2-yl)methyl](4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 506297
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(noc2c1CCCC2)CN(Cc1nc2c(nc1C)cccc2)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C19H22N4O/c1-13-17(21-16-9-5-4-8-15(16)20-13)11-23(2)12-18-14-7-3-6-10-19(14)24-22-18/h4-5,8-9H,3,6-7,10-12H2,1-2H3
• InChIKey: XMSBBPQRRJIKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylquinoxalin-2-yl)methyl](4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: methyl[(3-methylquinoxalin-2-yl)methyl](4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: N-methyl-1-(3-methylquinoxalin-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4913015
• LogD (pH = 7.4): 2.8334644
• Log P: 2.8401554
• 摩尔折射率: 93.1085 cm^3
• 极化性: 36.93163 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.04
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4