N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3,4,5-trimethoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 578476
• 分子式: C30H34FNO6
• 平均质量: 523.5924632
• 单一同位素质量: 523.23701603
• SMILES: C(=O)(N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C30H34FNO6/c1-34-27-17-23(18-28(35-2)29(27)36-3)30(33)32(20-25-11-7-14-37-25)19-21-8-6-10-24(16-21)38-15-13-22-9-4-5-12-26(22)31/h4-6,8-10,12,16-18,25H,7,11,13-15,19-20H2,1-3H3
• InChIKey: SKRZMUSQMKUCHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3,4,5-trimethoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3,4,5-trimethoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-3,4,5-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: 54.87516 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: -6.12
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 9