N-{2-[2-(1H-imidazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 841013
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)Cn2cncc2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)Cn1cncc1
• InChI: InChI=1S/C19H22N4O3/c24-18(12-22-8-6-20-13-22)23-7-5-14-3-4-16(10-15(14)11-23)21-19(25)17-2-1-9-26-17/h3-4,6,8,10,13,17H,1-2,5,7,9,11-12H2,(H,21,25)
• InChIKey: LECMRMJFVPLOCU-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.118738756
• LogD (pH = 7.4): 0.5831706
• Log P: 0.64254886
• 摩尔折射率: 98.1346 cm^3
• 极化性: 36.810425 Å^3
• 极化表面积: 76.46 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: 1
• Log P: -0.07
• LOG S: -3.03
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4