4-methoxy-3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 599974
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2OC)C(c2n(ccc2)CC1)C
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCn2c(C1C)ccc2)S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O4S/c1-11-14-4-3-7-18(14)8-9-19(11)16(20)13-10-12(24(17,21)22)5-6-15(13)23-2/h3-7,10-11H,8-9H2,1-2H3,(H2,17,21,22)
• InChIKey: RDTIPNCYANDGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-3-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}benzenesulfonamide
• 别名: 4-methoxy-3-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.230493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9126751
• LogD (pH = 7.4): 0.91211426
• Log P: 0.91268224
• 摩尔折射率: 90.1463 cm^3
• 极化性: 34.947235 Å^3
• 极化表面积: 94.63 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: 1.27
• LOG S: -3.21
• 极化表面积: 94.63 Å^2
• 可自由旋转的化学键: 2