N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-benzoxepine-4-carboxamide

• ChemBase编号: 588304
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1=Cc2c(OC=C1)cccc2
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H17N3O2/c22-18(20-17-12-19-16-7-3-4-9-21(16)17)14-8-10-23-15-6-2-1-5-13(15)11-14/h1-2,5-6,8,10-12H,3-4,7,9H2,(H,20,22)
• InChIKey: BUPAJYOTRXISMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-benzoxepine-4-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.783368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6702644
• LogD (pH = 7.4): 2.3071914
• Log P: 2.335847
• 摩尔折射率: 89.5608 cm^3
• 极化性: 33.15605 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.47
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2