N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 674597
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)c3[nH]cc(c3)C)CCc2cc1
• Canonical SMILES: Cc1onc(c1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C19H20N4O4S/c1-12-7-17(20-10-12)19(24)23-6-5-14-3-4-16(9-15(14)11-23)28(25,26)22-18-8-13(2)27-21-18/h3-4,7-10,20H,5-6,11H2,1-2H3,(H,21,22)
• InChIKey: FSSXNMNPSPIBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methyl-1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-(5-methylisoxazol-3-yl)-2-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 5.8259034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0499444
• LogD (pH = 7.4): 1.3320074
• Log P: 2.195136
• 摩尔折射率: 106.2669 cm^3
• 极化性: 39.702114 Å^3
• 极化表面积: 108.3 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: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.67
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 3