1-{3-fluoroimidazo[1,2-a]pyridine-2-amido}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 733319
• 分子式: C19H16FN3O3
• 平均质量: 353.3470432
• 单一同位素质量: 353.11756961
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NC1(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NC1(CCCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H16FN3O3/c20-16-15(21-14-9-3-4-11-23(14)16)17(24)22-19(18(25)26)10-5-7-12-6-1-2-8-13(12)19/h1-4,6,8-9,11H,5,7,10H2,(H,22,24)(H,25,26)
• InChIKey: AECXGPJNJQMBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoroimidazo[1,2-a]pyridine-2-amido}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC传统名: 1-{3-fluoroimidazo[1,2-a]pyridine-2-amido}-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• 别名: 1-{[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]amino}-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5366359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7015359
• LogD (pH = 7.4): -0.6979696
• Log P: 2.5299902
• 摩尔折射率: 92.6292 cm^3
• 极化性: 34.368927 Å^3
• 极化表面积: 83.7 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: 2
• Log P: 2.26
• LOG S: -3.71
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 3