1-{imidazo[2,1-b][1,3]thiazole-6-amido}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 660936
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1(CCCc2c1cccc2)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H15N3O3S/c21-14(13-10-20-8-9-24-16(20)18-13)19-17(15(22)23)7-3-5-11-4-1-2-6-12(11)17/h1-2,4,6,8-10H,3,5,7H2,(H,19,21)(H,22,23)
• InChIKey: BVARHYZRWLGAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[2,1-b][1,3]thiazole-6-amido}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC传统名: 1-{imidazo[2,1-b][1,3]thiazole-6-amido}-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• 别名: 1-[(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)amino]-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8490644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0148215
• LogD (pH = 7.4): -0.56792057
• Log P: 2.672814
• 摩尔折射率: 100.0343 cm^3
• 极化性: 33.39252 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: 3.31
• LOG S: -4.52
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 3