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

• ChemBase编号: 566623
• 分子式: C29H32FNO5
• 平均质量: 493.5664832
• 单一同位素质量: 493.22645135
• SMILES: N(C(=O)c1cc(c(cc1)OC)OC)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C29H32FNO5/c1-33-27-13-12-23(18-28(27)34-2)29(32)31(20-25-10-6-15-35-25)19-21-7-5-9-24(17-21)36-16-14-22-8-3-4-11-26(22)30/h3-5,7-9,11-13,17-18,25H,6,10,14-16,19-20H2,1-2H3
• InChIKey: FPFAXQHBYWTZNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-3,4-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: 52.34097 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: -6.11
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9