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

• ChemBase编号: 857317
• 分子式: C29H32FNO5
• 平均质量: 493.5664832
• 单一同位素质量: 493.22645135
• SMILES: c1(C(=O)N(Cc2cc(OCCc3c(F)cccc3)ccc2)CC2OCCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C29H32FNO5/c1-33-27-14-6-12-25(28(27)34-2)29(32)31(20-24-11-7-16-35-24)19-21-8-5-10-23(18-21)36-17-15-22-9-3-4-13-26(22)30/h3-6,8-10,12-14,18,24H,7,11,15-17,19-20H2,1-2H3
• InChIKey: DHEUAIOUKPZIGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0971227
• LogD (pH = 7.4): 5.0971227
• Log P: 5.0971227
• 摩尔折射率: 136.7707 cm^3
• 极化性: 52.343636 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.57
• LOG S: -6.0
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9