N-[3-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)phenyl]-2-methylfuran-3-carboxamide

• ChemBase编号: 313936
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NC(=O)c1ccoc1C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C20H20N4O3/c1-13-16(8-10-27-13)20(26)22-15-6-4-5-14(11-15)19(25)23-18-12-21-17-7-2-3-9-24(17)18/h4-6,8,10-12H,2-3,7,9H2,1H3,(H,22,26)(H,23,25)
• InChIKey: GMGTTXNNVIEZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)phenyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[3-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)phenyl]-2-methylfuran-3-carboxamide
• 别名: 2-methyl-N-{3-[(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)carbonyl]phenyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 11.700114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8201561
• LogD (pH = 7.4): 2.4572504
• Log P: 2.4859557
• 摩尔折射率: 103.8299 cm^3
• 极化性: 37.503437 Å^3
• 极化表面积: 89.16 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.72
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 4