1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 320392
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC1(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1(CCCc2c1cccc2)NC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H22N2O3S/c1-11(2)17-20-12(3)15(25-17)16(22)21-19(18(23)24)10-6-8-13-7-4-5-9-14(13)19/h4-5,7,9,11H,6,8,10H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: TXTHTCSNSMAJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-amido)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• 别名: 1-{[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]amino}-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.021219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2626214
• LogD (pH = 7.4): 0.606772
• Log P: 3.7561479
• 摩尔折射率: 96.178 cm^3
• 极化性: 36.696262 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.43
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4