N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 715390
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12n(c(CC(=O)N(Cc3cc4c(non4)cc3)C)cn1)cccc2C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C18H17N5O2/c1-12-4-3-7-23-14(10-19-18(12)23)9-17(24)22(2)11-13-5-6-15-16(8-13)21-25-20-15/h3-8,10H,9,11H2,1-2H3
• InChIKey: NNBCIUHHSHEAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7513524
• LogD (pH = 7.4): 1.4943291
• Log P: 1.5456256
• 摩尔折射率: 94.4677 cm^3
• 极化性: 35.85505 Å^3
• 极化表面积: 76.53 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: 0
• Log P: 1.84
• LOG S: -4.33
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4