(2,1,3-benzoxadiazol-5-ylmethyl)({3-[1-(dimethylamino)ethyl]phenyl}methyl)methylamine

• ChemBase编号: 746338
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12c(non1)ccc(c2)CN(Cc1cc(C(N(C)C)C)ccc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)non2)Cc1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C19H24N4O/c1-14(22(2)3)17-7-5-6-15(10-17)12-23(4)13-16-8-9-18-19(11-16)21-24-20-18/h5-11,14H,12-13H2,1-4H3
• InChIKey: AAYXVXJGFZYDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)({3-[1-(dimethylamino)ethyl]phenyl}methyl)methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)({3-[1-(dimethylamino)ethyl]phenyl}methyl)methylamine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl){3-[1-(dimethylamino)ethyl]benzyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.635241
• LogD (pH = 7.4): 0.62477016
• Log P: 3.3471103
• 摩尔折射率: 98.2516 cm^3
• 极化性: 38.54058 Å^3
• 极化表面积: 45.4 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: 3.43
• LOG S: -3.49
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6