1-[3-(2-methylpropyl)-1,2-oxazole-5-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 714445
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)NC2(c3c(CCC2)cccc3)C(=O)O)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC1(CCCc2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C19H22N2O4/c1-12(2)10-14-11-16(25-21-14)17(22)20-19(18(23)24)9-5-7-13-6-3-4-8-15(13)19/h3-4,6,8,11-12H,5,7,9-10H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: UHJGTQUYPPMABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC传统名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-amido]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• 别名: 1-{[(3-isobutyl-5-isoxazolyl)carbonyl]amino}-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.72

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6989138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5150677
• LogD (pH = 7.4): 0.009037927
• Log P: 3.3149989
• 摩尔折射率: 92.6394 cm^3
• 极化性: 34.98535 Å^3
• 极化表面积: 92.43 Å^2