2-{imidazo[1,2-a]pyridin-3-yl}-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 836789
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n12c(CC(=O)N(C3c4c(CCC3)cccc4)C)cnc1cccc2
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)Cc1cnc2n1cccc2
• InChI: InChI=1S/C20H21N3O/c1-22(18-10-6-8-15-7-2-3-9-17(15)18)20(24)13-16-14-21-19-11-4-5-12-23(16)19/h2-5,7,9,11-12,14,18H,6,8,10,13H2,1H3
• InChIKey: OQKJAWOHVSAVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[1,2-a]pyridin-3-yl}-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-{imidazo[1,2-a]pyridin-3-yl}-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-imidazo[1,2-a]pyridin-3-yl-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9939095
• LogD (pH = 7.4): 2.6408834
• Log P: 2.6709745
• 摩尔折射率: 95.5315 cm^3
• 极化性: 36.172955 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.01
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3