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

• ChemBase编号: 827801
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(c(NC(=O)C2OCCC2)ccc1)C
• Canonical SMILES: O=C(C1CCCO1)Nc1cccc(c1C)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C20H24N4O3/c1-13-14(6-4-7-15(13)22-20(26)16-8-5-11-27-16)19(25)23-18-12-21-17-9-2-3-10-24(17)18/h4,6-7,12,16H,2-3,5,8-11H2,1H3,(H,22,26)(H,23,25)
• InChIKey: BXOYPWLBIDAYJT-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)-2-methylphenyl]oxolane-2-carboxamide
• IUPAC传统名: N-[3-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)-2-methylphenyl]oxolane-2-carboxamide
• 别名: N-{2-methyl-3-[(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)carbonyl]phenyl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.691583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5833687
• LogD (pH = 7.4): 2.2203598
• Log P: 2.249028
• 摩尔折射率: 104.2772 cm^3
• 极化性: 38.39124 Å^3
• 极化表面积: 85.25 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: 1.16
• LOG S: -2.88
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4