(2,1,3-benzoxadiazol-5-ylmethyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 712913
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c12c(non1)ccc(c2)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1cscc1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H19N3O2S/c1-2-15(21-6-1)11-20(10-14-5-7-23-12-14)9-13-3-4-16-17(8-13)19-22-18-16/h3-5,7-8,12,15H,1-2,6,9-11H2
• InChIKey: MCSVPKKZGCEPSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76839143
• LogD (pH = 7.4): 2.5263822
• Log P: 3.1881695
• 摩尔折射率: 90.6506 cm^3
• 极化性: 35.587376 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.7
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6