(2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine

• ChemBase编号: 544945
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(CN(Cc3cc4c(CN(C4)C)cc3)C)cccc1non2
• Canonical SMILES: CN(Cc1cccc2c1non2)Cc1ccc2c(c1)CN(C2)C
• InChI: InChI=1S/C18H20N4O/c1-21(11-15-4-3-5-17-18(15)20-23-19-17)9-13-6-7-14-10-22(2)12-16(14)8-13/h3-8H,9-12H2,1-2H3
• InChIKey: JNFJKTIONJTURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0198364
• LogD (pH = 7.4): 1.218547
• Log P: 2.6817625
• 摩尔折射率: 92.3874 cm^3
• 极化性: 35.952526 Å^3
• 极化表面积: 45.4 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: 2.58
• LOG S: -2.64
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4