N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 628668
• 分子式: C21H21N3O4S
• 平均质量: 411.47414
• 单一同位素质量: 411.12527717
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3ccncc3)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H21N3O4S/c1-15-2-4-19(28-15)13-23-29(26,27)20-5-3-16-8-11-24(14-18(16)12-20)21(25)17-6-9-22-10-7-17/h2-7,9-10,12,23H,8,11,13-14H2,1H3
• InChIKey: GFJCVTXRYQKEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-isonicotinoyl-N-[(5-methyl-2-furyl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.094367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.629098
• LogD (pH = 7.4): 1.631103
• Log P: 1.6319153
• 摩尔折射率: 109.9029 cm^3
• 极化性: 42.017075 Å^3
• 极化表面积: 92.51 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: 1.21
• LOG S: -3.23
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4