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

• ChemBase编号: 853793
• 分子式: C18H16N4OS
• 平均质量: 336.41084
• 单一同位素质量: 336.10448215
• SMILES: c12c(CN(Cc3cscc3)Cc3cnccc3)cccc1non2
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccc2c1non2)Cc1cscc1
• InChI: InChI=1S/C18H16N4OS/c1-4-16(18-17(5-1)20-23-21-18)12-22(11-15-6-8-24-13-15)10-14-3-2-7-19-9-14/h1-9,13H,10-12H2
• InChIKey: RUUSJNPAIHUOKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)(pyridin-3-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): 1.0959677
• LogD (pH = 7.4): 2.8013473
• Log P: 3.276381
• 摩尔折射率: 94.8516 cm^3
• 极化性: 36.9524 Å^3
• 极化表面积: 55.05 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: 3.18
• LOG S: -2.06
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6