2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 566736
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12n(c(cn1)CC(=O)NCC1Cc3c(OCC1)cccc3)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-15-5-4-9-24-18(14-23-21(15)24)12-20(25)22-13-16-8-10-26-19-7-3-2-6-17(19)11-16/h2-7,9,14,16H,8,10-13H2,1H3,(H,22,25)
• InChIKey: BIMIKZPXYLGBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.4984665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6446171
• LogD (pH = 7.4): 2.38762
• Log P: 2.4389253
• 摩尔折射率: 102.0534 cm^3
• 极化性: 38.686058 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.22
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4