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

• ChemBase编号: 351515
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CCN2OCCC2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)C1CCCO1)CCN1CCCO1
• InChI: InChI=1S/C20H27N3O4/c24-19(7-10-23-8-2-12-27-23)22-9-6-15-4-5-17(13-16(15)14-22)21-20(25)18-3-1-11-26-18/h4-5,13,18H,1-3,6-12,14H2,(H,21,25)
• InChIKey: WOMWAQNBMVGSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(1,2-oxazolidin-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[3-(1,2-oxazolidin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• 别名: N-{2-[3-(2-isoxazolidinyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4926116
• LogD (pH = 7.4): 0.49277532
• Log P: 0.49277905
• 摩尔折射率: 102.7612 cm^3
• 极化性: 39.258625 Å^3
• 极化表面积: 71.11 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: 0.8
• LOG S: -2.2
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5