2-(5-methoxyfuran-2-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 391455
• 分子式: C20H19N3O5S
• 平均质量: 413.44696
• 单一同位素质量: 413.10454172
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)c3oc(cc3)OC)CCc2cc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C20H19N3O5S/c1-27-19-7-6-18(28-19)20(24)23-10-8-14-4-5-17(11-15(14)13-23)29(25,26)22-16-3-2-9-21-12-16/h2-7,9,11-12,22H,8,10,13H2,1H3
• InChIKey: YSIPPPMAAOSUTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methoxyfuran-2-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(5-methoxyfuran-2-carbonyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(5-methoxy-2-furoyl)-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.161395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.286547
• LogD (pH = 7.4): 0.93896925
• Log P: 1.2974591
• 摩尔折射率: 105.6347 cm^3
• 极化性: 40.973667 Å^3
• 极化表面积: 101.74 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: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.63
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 4