2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 647560
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nonc1C)OCCNC(=O)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)NCCOc1nonc1C
• InChI: InChI=1S/C19H21N5O3/c1-13-16(18(25)21-9-10-26-19-14(2)23-27-24-19)6-3-7-17(13)22-12-15-5-4-8-20-11-15/h3-8,11,22H,9-10,12H2,1-2H3,(H,21,25)
• InChIKey: LAZJCWQCLWGZRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.416017
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4249945
• LogD (pH = 7.4): 1.4982467
• Log P: 1.499285
• 摩尔折射率: 103.5516 cm^3
• 极化性: 37.47308 Å^3
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.45
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 8