N-(2-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)oxolane-2-carboxamide

• ChemBase编号: 569274
• 分子式: C20H23N3O3S2
• 平均质量: 417.54492
• 单一同位素质量: 417.11808361
• SMILES: N1(C(=O)CSc2nc(cs2)C)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C20H23N3O3S2/c1-13-11-27-20(21-13)28-12-18(24)23-7-6-14-4-5-16(9-15(14)10-23)22-19(25)17-3-2-8-26-17/h4-5,9,11,17H,2-3,6-8,10,12H2,1H3,(H,22,25)
• InChIKey: SQNZQDORAXPULZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)oxolane-2-carboxamide
• IUPAC传统名: N-(2-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
• 别名: N-(2-{2-[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-1,2,3,4-tetrahydro-7-isoquinolinyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.801276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.328599
• LogD (pH = 7.4): 2.328637
• Log P: 2.328639
• 摩尔折射率: 112.4628 cm^3
• 极化性: 42.62397 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.07
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5