4-methyl-2-{2-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamido]ethyl}-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 327585
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(c(nc(s1)CCNC(=O)C(N1Cc2c(CC1)cccc2)C)C)C(=O)O
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C19H23N3O3S/c1-12-17(19(24)25)26-16(21-12)7-9-20-18(23)13(2)22-10-8-14-5-3-4-6-15(14)11-22/h3-6,13H,7-11H2,1-2H3,(H,20,23)(H,24,25)
• InChIKey: GLSJGNDHUJWDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamido]ethyl}-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-{2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-(2-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)propanoyl]amino}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.00066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6924656
• LogD (pH = 7.4): -0.9570452
• Log P: -0.6911225
• 摩尔折射率: 100.6869 cm^3
• 极化性: 38.49618 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.72
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6