N-{2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 346801
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(nc(sc1)NC)C(=O)N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1CCCO1
• InChI: InChI=1S/C19H22N4O3S/c1-20-19-22-15(11-27-19)18(25)23-7-6-12-4-5-14(9-13(12)10-23)21-17(24)16-3-2-8-26-16/h4-5,9,11,16H,2-3,6-8,10H2,1H3,(H,20,22)(H,21,24)
• InChIKey: BKIMFQGILXTAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• 别名: N-(2-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.801095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9186059
• LogD (pH = 7.4): 1.918612
• Log P: 1.9186137
• 摩尔折射率: 105.9582 cm^3
• 极化性: 38.743614 Å^3
• 极化表面积: 83.56 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: -0.78
• LOG S: -2.66
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4