2-chloro-N-methyl-N-{[3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 779613
• 分子式: C16H18ClN5O2
• 平均质量: 347.79942
• 单一同位素质量: 347.11490252
• SMILES: n1c(C2=CCCN(C2)C)noc1CN(C(=O)c1cc(ncc1)Cl)C
• Canonical SMILES: CN1CCC=C(C1)c1noc(n1)CN(C(=O)c1ccnc(c1)Cl)C
• InChI: InChI=1S/C16H18ClN5O2/c1-21-7-3-4-12(9-21)15-19-14(24-20-15)10-22(2)16(23)11-5-6-18-13(17)8-11/h4-6,8H,3,7,9-10H2,1-2H3
• InChIKey: SRXCDFUATAAWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-methyl-N-{[3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-methyl-N-{[3-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-4-carboxamide
• 别名: 2-chloro-N-methyl-N-{[3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13415109
• LogD (pH = 7.4): 1.5866692
• Log P: 1.775171
• 摩尔折射率: 94.2673 cm^3
• 极化性: 34.33041 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.44
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4