N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2,3,4-trimethoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 316943
• 分子式: C30H34FNO6
• 平均质量: 523.5924632
• 单一同位素质量: 523.23701603
• SMILES: c1(C(=O)N(Cc2cc(OCCc3c(F)cccc3)ccc2)CC2OCCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C30H34FNO6/c1-34-27-14-13-25(28(35-2)29(27)36-3)30(33)32(20-24-11-7-16-37-24)19-21-8-6-10-23(18-21)38-17-15-22-9-4-5-12-26(22)31/h4-6,8-10,12-14,18,24H,7,11,15-17,19-20H2,1-3H3
• InChIKey: UYFOZISTSRNHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2,3,4-trimethoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2,3,4-trimethoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-2,3,4-trimethoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.9394517
• LogD (pH = 7.4): 4.9394517
• Log P: 4.9394517
• 摩尔折射率: 143.2339 cm^3
• 极化性: 54.87719 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.17
• LOG S: -6.33
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 9