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

• ChemBase编号: 623752
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: N1(C(=O)CCc2sccc2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)CCc1cccs1
• InChI: InChI=1S/C21H24N2O3S/c24-20(8-7-18-3-2-12-27-18)23-10-9-15-5-6-17(13-16(15)14-23)22-21(25)19-4-1-11-26-19/h2-3,5-6,12-13,19H,1,4,7-11,14H2,(H,22,25)
• InChIKey: NZVKPRFPSMQFBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.801277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0545578
• LogD (pH = 7.4): 3.0545561
• Log P: 3.0545578
• 摩尔折射率: 107.151 cm^3
• 极化性: 40.47722 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.76
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5