N-{2-[3-(pyridin-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 544443
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)CCc2ncccc2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)CCc1ccccn1
• InChI: InChI=1S/C22H25N3O3/c26-21(9-8-18-4-1-2-11-23-18)25-12-10-16-6-7-19(14-17(16)15-25)24-22(27)20-5-3-13-28-20/h1-2,4,6-7,11,14,20H,3,5,8-10,12-13,15H2,(H,24,27)
• InChIKey: OXPYNGFLXXIBKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[3-(pyridin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• 别名: N-{2-[3-(2-pyridinyl)propanoyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7517606
• LogD (pH = 7.4): 1.7973032
• Log P: 1.79792
• 摩尔折射率: 107.5264 cm^3
• 极化性: 40.91575 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: 0.51
• LOG S: -4.49
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5