N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 328726
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NC1c2c(OC(C1)(C)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(CC2NC(=O)c1ccc2n(c1)ccn2)(C)C
• InChI: InChI=1S/C20H21N3O3/c1-20(2)11-16(15-6-5-14(25-3)10-17(15)26-20)22-19(24)13-4-7-18-21-8-9-23(18)12-13/h4-10,12,16H,11H2,1-3H3,(H,22,24)
• InChIKey: AWRSKVOUYVPBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.722266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.257379
• LogD (pH = 7.4): 1.8635703
• Log P: 1.8883499
• 摩尔折射率: 99.0741 cm^3
• 极化性: 37.38897 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.15
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3