N-methyl-N-[(5-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 593138
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1CC(C1)Oc1cc(ccc1)C)C)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C18H24N2O4S/c1-14-5-4-6-15(9-14)23-18-12-20(13-18)11-17-8-7-16(24-17)10-19(2)25(3,21)22/h4-9,18H,10-13H2,1-3H3
• InChIKey: XZLYHUKIPHRMRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-methyl-N-[(5-{[3-(3-methylphenoxy)-1-azetidinyl]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): 0.7524441
• LogD (pH = 7.4): 1.5717224
• Log P: 1.6039333
• 摩尔折射率: 96.5786 cm^3
• 极化性: 38.23975 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.65
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6