N-[2-(pyridine-3-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase编号: 853110
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2)c1cnccc1
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C19H21N3O4S/c23-19(18-4-2-10-26-18)21-16-6-5-14-7-9-22(13-15(14)11-16)27(24,25)17-3-1-8-20-12-17/h1,3,5-6,8,11-12,18H,2,4,7,9-10,13H2,(H,21,23)
• InChIKey: CBQSJGFIHQAVOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.800299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2546456
• LogD (pH = 7.4): 1.2546587
• Log P: 1.2546605
• 摩尔折射率: 102.3773 cm^3
• 极化性: 39.496468 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.53
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3