N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-propyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 857531
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1nc2c(n1C)cccc2)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C16H19N5O2/c1-4-7-14-18-19-15(23-14)16(22)20(2)10-13-17-11-8-5-6-9-12(11)21(13)3/h5-6,8-9H,4,7,10H2,1-3H3
• InChIKey: ACNIKSFTGABWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-propyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-5-propyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-5-propyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.112705
• LogD (pH = 7.4): 1.2046462
• Log P: 1.2059659
• 摩尔折射率: 86.748 cm^3
• 极化性: 33.089527 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.31
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5