6-amino-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 651100
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: n1c(oc(n1)CN(C(=O)c1cnc(cc1)N)C)c1ccccc1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C16H15N5O2/c1-21(16(22)12-7-8-13(17)18-9-12)10-14-19-20-15(23-14)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,17,18)
• InChIKey: GOFLKCPUHOVCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-amino-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43857858
• LogD (pH = 7.4): 0.620014
• Log P: 0.6229469
• 摩尔折射率: 97.7536 cm^3
• 极化性: 32.079853 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.91
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4