N-[2-(5-hydroxypyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase编号: 682718
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: N1(C(=O)c2ncc(nc2)O)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C19H20N4O4/c24-17-10-20-15(9-21-17)19(26)23-6-5-12-3-4-14(8-13(12)11-23)22-18(25)16-2-1-7-27-16/h3-4,8-10,16H,1-2,5-7,11H2,(H,21,24)(H,22,25)
• InChIKey: YQWLEJJJOBFGBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-hydroxypyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(5-hydroxypyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-{2-[(5-hydroxypyrazin-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.691657
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9583126
• LogD (pH = 7.4): 0.95615953
• Log P: 0.9583401
• 摩尔折射率: 99.0633 cm^3
• 极化性: 36.806107 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 3