N-(2-phenylmethanesulfonyl-1,2,3,4-tetrahydroisoquinolin-7-yl)oxolane-2-carboxamide

• ChemBase编号: 617913
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O4S/c24-21(20-7-4-12-27-20)22-19-9-8-17-10-11-23(14-18(17)13-19)28(25,26)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,20H,4,7,10-12,14-15H2,(H,22,24)
• InChIKey: QMSFGIWIMUKVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylmethanesulfonyl-1,2,3,4-tetrahydroisoquinolin-7-yl)oxolane-2-carboxamide
• IUPAC传统名: N-(2-phenylmethanesulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
• 别名: N-[2-(benzylsulfonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.80031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2344692
• LogD (pH = 7.4): 2.2344675
• Log P: 2.2344692
• 摩尔折射率: 109.1216 cm^3
• 极化性: 42.239525 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.71
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4