N,2-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 679035
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nonc1C)CN(C(=O)c1c(c(NCc2cnccc2)ccc1)C)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)N(Cc1nonc1C)C
• InChI: InChI=1S/C19H21N5O2/c1-13-16(19(25)24(3)12-18-14(2)22-26-23-18)7-4-8-17(13)21-11-15-6-5-9-20-10-15/h4-10,21H,11-12H2,1-3H3
• InChIKey: XSPRKBPCURWLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N,2-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N,2-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2161332
• LogD (pH = 7.4): 1.289361
• Log P: 1.290399
• 摩尔折射率: 101.673 cm^3
• 极化性: 36.765923 Å^3
• 极化表面积: 84.15 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: 1.54
• LOG S: -1.77
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6