(2,1,3-benzoxadiazol-4-ylmethyl)[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 741610
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c12c(CN(Cc3sc(cc3)C)Cc3ccncc3)cccc1non2
• Canonical SMILES: Cc1ccc(s1)CN(Cc1cccc2c1non2)Cc1ccncc1
• InChI: InChI=1S/C19H18N4OS/c1-14-5-6-17(25-14)13-23(11-15-7-9-20-10-8-15)12-16-3-2-4-18-19(16)22-24-21-18/h2-10H,11-13H2,1H3
• InChIKey: FFXPHGFBXRWNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)[(5-methyl-2-thienyl)methyl](pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4257624
• LogD (pH = 7.4): 3.2011476
• Log P: 4.0546813
• 摩尔折射率: 99.692 cm^3
• 极化性: 38.71684 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: 3.68
• LOG S: -2.59
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6