3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-2-methyl-N-(pyridin-3-ylmethyl)aniline

• ChemBase编号: 571717
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(onc1CN(C)C)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: CN(Cc1noc(n1)c1cccc(c1C)NCc1cccnc1)C
• InChI: InChI=1S/C18H21N5O/c1-13-15(18-21-17(22-24-18)12-23(2)3)7-4-8-16(13)20-11-14-6-5-9-19-10-14/h4-10,20H,11-12H2,1-3H3
• InChIKey: ZGKUGAYYJFRQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-2-methyl-N-(pyridin-3-ylmethyl)aniline
• IUPAC传统名: 3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-2-methyl-N-(pyridin-3-ylmethyl)aniline
• 别名: (3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-2-methylphenyl)(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7259486
• LogD (pH = 7.4): 2.7486374
• Log P: 2.7958362
• 摩尔折射率: 107.5198 cm^3
• 极化性: 36.204212 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 2.17
• LOG S: -1.1
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6