3-fluoro-6-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 696985
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: Cc1ccc2n(c1)c(F)c(n2)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H20FN3O2S/c1-13-4-5-16-21-17(18(20)23(16)9-13)19(24)22(10-14-6-8-26-12-14)11-15-3-2-7-25-15/h4-6,8-9,12,15H,2-3,7,10-11H2,1H3
• InChIKey: LLEBCEXDGRHLJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-6-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-6-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-6-methyl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9116383
• LogD (pH = 7.4): 2.911782
• Log P: 2.9117837
• 摩尔折射率: 99.6214 cm^3
• 极化性: 36.876766 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.49
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5