N-butyl-2-{imidazo[1,2-a]pyridin-3-yl}-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 402392
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: n12c(CC(=O)N(Cc3cscc3)CCCC)cnc1cccc2
• Canonical SMILES: CCCCN(C(=O)Cc1cnc2n1cccc2)Cc1cscc1
• InChI: InChI=1S/C18H21N3OS/c1-2-3-8-20(13-15-7-10-23-14-15)18(22)11-16-12-19-17-6-4-5-9-21(16)17/h4-7,9-10,12,14H,2-3,8,11,13H2,1H3
• InChIKey: WPELVBIJKHZEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-{imidazo[1,2-a]pyridin-3-yl}-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-butyl-2-{imidazo[1,2-a]pyridin-3-yl}-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-butyl-2-imidazo[1,2-a]pyridin-3-yl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1094575
• LogD (pH = 7.4): 2.7564316
• Log P: 2.7865224
• 摩尔折射率: 94.3291 cm^3
• 极化性: 35.621918 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.11
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 7