N-{[5-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 523866
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(N(Cc1oc(CN2C(c3n(ccc3)CC2)CC)cc1)C)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H25N3O3S/c1-4-16-17-6-5-9-19(17)10-11-20(16)13-15-8-7-14(23-15)12-18(2)24(3,21)22/h5-9,16H,4,10-13H2,1-3H3
• InChIKey: SXVLCNNHIFNEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[5-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-({5-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]-2-furyl}methyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46566144
• LogD (pH = 7.4): 1.0459393
• Log P: 1.2738272
• 摩尔折射率: 94.4034 cm^3
• 极化性: 37.102753 Å^3
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.15
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 5