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

• ChemBase编号: 316383
• 分子式: C30H29FN2O5
• 平均质量: 516.5600632
• 单一同位素质量: 516.20605026
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2ccc(OCc3ccc(F)cc3)cc2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)C(=O)N(Cc1cccnc1)Cc1ccc(cc1)OCc1ccc(cc1)F
• InChI: InChI=1S/C30H29FN2O5/c1-35-27-15-14-26(28(36-2)29(27)37-3)30(34)33(19-23-5-4-16-32-17-23)18-21-8-12-25(13-9-21)38-20-22-6-10-24(31)11-7-22/h4-17H,18-20H2,1-3H3
• InChIKey: YKDOVMPRFKKMNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-2,3,4-trimethoxy-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-2,3,4-trimethoxy-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-{4-[(4-fluorobenzyl)oxy]benzyl}-2,3,4-trimethoxy-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.666751
• LogD (pH = 7.4): 4.737993
• Log P: 4.739002
• 摩尔折射率: 142.6799 cm^3
• 极化性: 54.453793 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.81
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8