N-methyl-N-{[5-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)furan-2-yl]methyl}methanesulfonamide

• ChemBase编号: 623531
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(CCN1C(=O)CCCC1)C)C)C
• Canonical SMILES: CN(Cc1ccc(o1)CN(S(=O)(=O)C)C)CCN1CCCCC1=O
• InChI: InChI=1S/C16H27N3O4S/c1-17(10-11-19-9-5-4-6-16(19)20)12-14-7-8-15(23-14)13-18(2)24(3,21)22/h7-8H,4-6,9-13H2,1-3H3
• InChIKey: YZSKZWRNMBBIJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)furan-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{[5-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)furan-2-yl]methyl}methanesulfonamide
• 别名: N-methyl-N-{[5-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}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): -2.4752264
• LogD (pH = 7.4): -0.8555395
• Log P: -0.52466923
• 摩尔折射率: 93.0706 cm^3
• 极化性: 36.658134 Å^3
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.56
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 7