N-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 581377
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(CC(=O)N2Cc3c(CC2)ccc(NC(=O)C2OCCC2)c3)nonc1C
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)Cc1nonc1C
• InChI: InChI=1S/C19H22N4O4/c1-12-16(22-27-21-12)10-18(24)23-7-6-13-4-5-15(9-14(13)11-23)20-19(25)17-3-2-8-26-17/h4-5,9,17H,2-3,6-8,10-11H2,1H3,(H,20,25)
• InChIKey: ZLMYSBARDPWNKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• 别名: N-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.801277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8031736
• LogD (pH = 7.4): 0.80317193
• Log P: 0.8031736
• 摩尔折射率: 100.0962 cm^3
• 极化性: 36.925697 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.41
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 4