N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 375204
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(n2c(nc1)cccc2)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cnc2n1cccc2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H17N3O2/c22-18(15-11-19-17-7-3-4-8-21(15)17)20-10-13-9-14-5-1-2-6-16(14)23-12-13/h1-8,11,13H,9-10,12H2,(H,20,22)
• InChIKey: HWGOHYRSFHUIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.221259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4575298
• LogD (pH = 7.4): 1.5411259
• Log P: 1.5423267
• 摩尔折射率: 88.261 cm^3
• 极化性: 33.031662 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.79
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3