N-methyl-N-({5-[(2-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-yl}methyl)methanesulfonamide

• ChemBase编号: 693588
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N(Cc1oc(CN2C(CN(CC2)c2ccccc2)C)cc1)C)C
• Canonical SMILES: CC1CN(CCN1Cc1ccc(o1)CN(S(=O)(=O)C)C)c1ccccc1
• InChI: InChI=1S/C19H27N3O3S/c1-16-13-22(17-7-5-4-6-8-17)12-11-21(16)15-19-10-9-18(25-19)14-20(2)26(3,23)24/h4-10,16H,11-15H2,1-3H3
• InChIKey: KFNFDLOLERFLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({5-[(2-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-methyl-N-({5-[(2-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-yl}methyl)methanesulfonamide
• 别名: N-methyl-N-({5-[(2-methyl-4-phenylpiperazin-1-yl)methyl]-2-furyl}methyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4661984
• LogD (pH = 7.4): 1.2385061
• Log P: 1.7130351
• 摩尔折射率: 104.2514 cm^3
• 极化性: 40.60825 Å^3
• 极化表面积: 57.0 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: 2.34
• LOG S: -2.94
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5