N-methyl-N-[(5-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 513168
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(C1c2c(CCC1)cccc2)C)C)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C19H26N2O3S/c1-20(19-10-6-8-15-7-4-5-9-18(15)19)13-16-11-12-17(24-16)14-21(2)25(3,22)23/h4-5,7,9,11-12,19H,6,8,10,13-14H2,1-3H3
• InChIKey: MDRDZDMPAWJWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-methyl-N-[(5-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-2-furyl)methyl]methanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6622928
• LogD (pH = 7.4): 1.0747881
• Log P: 2.2714863
• 摩尔折射率: 100.0784 cm^3
• 极化性: 39.381367 Å^3
• 极化表面积: 53.76 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: 3.35
• LOG S: -3.7
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5