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

• ChemBase编号: 609098
• 分子式: C16H18ClN5O2
• 平均质量: 347.79942
• 单一同位素质量: 347.11490252
• SMILES: n1c(onc1C)CN1CC(=CCC1)CNC(=O)c1cc(ncc1)Cl
• Canonical SMILES: Cc1noc(n1)CN1CCC=C(C1)CNC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C16H18ClN5O2/c1-11-20-15(24-21-11)10-22-6-2-3-12(9-22)8-19-16(23)13-4-5-18-14(17)7-13/h3-5,7H,2,6,8-10H2,1H3,(H,19,23)
• InChIKey: BXSTZNBRYILUPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.813616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28777006
• LogD (pH = 7.4): 1.1119752
• Log P: 1.1446189
• 摩尔折射率: 93.8105 cm^3
• 极化性: 34.183685 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.34
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5