(2,1,3-benzoxadiazol-4-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 727245
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12c(CN(Cc3ncccc3)CC3OCCC3)cccc1non2
• Canonical SMILES: c1ccc(nc1)CN(Cc1cccc2c1non2)CC1CCCO1
• InChI: InChI=1S/C18H20N4O2/c1-2-9-19-15(6-1)12-22(13-16-7-4-10-23-16)11-14-5-3-8-17-18(14)21-24-20-17/h1-3,5-6,8-9,16H,4,7,10-13H2
• InChIKey: QYKIZIIDUUDSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.668682
• LogD (pH = 7.4): 2.0958443
• Log P: 2.2715268
• 摩尔折射率: 90.8657 cm^3
• 极化性: 36.042133 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -0.91
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6