N'-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N,N-dimethyl-N'-(oxolan-2-ylmethyl)butanediamide

• ChemBase编号: 695546
• 分子式: C26H33FN2O4
• 平均质量: 456.5496232
• 单一同位素质量: 456.24243577
• SMILES: N(C(=O)CCC(=O)N(C)C)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1)CCC(=O)N(C)C
• InChI: InChI=1S/C26H33FN2O4/c1-28(2)25(30)12-13-26(31)29(19-23-10-6-15-32-23)18-20-7-5-9-22(17-20)33-16-14-21-8-3-4-11-24(21)27/h3-5,7-9,11,17,23H,6,10,12-16,18-19H2,1-2H3
• InChIKey: BUMUMVLBPKXKSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N,N-dimethyl-N'-(oxolan-2-ylmethyl)butanediamide
• IUPAC传统名: N'-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N,N-dimethyl-N'-(oxolan-2-ylmethyl)succinamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N',N'-dimethyl-N-(tetrahydro-2-furanylmethyl)succinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0235631
• LogD (pH = 7.4): 3.0235631
• Log P: 3.0235631
• 摩尔折射率: 125.6827 cm^3
• 极化性: 48.35174 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.43
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 11