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

• ChemBase编号: 404239
• 分子式: C31H31FN2O5
• 平均质量: 530.5866432
• 单一同位素质量: 530.22170032
• SMILES: C(=O)(N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCc1ccc(cc1)F
• InChI: InChI=1S/C31H31FN2O5/c1-36-28-18-25(19-29(37-2)30(28)38-3)31(35)34(20-23-11-14-33-15-12-23)21-24-5-4-6-27(17-24)39-16-13-22-7-9-26(32)10-8-22/h4-12,14-15,17-19H,13,16,20-21H2,1-3H3
• InChIKey: LCXIDQXRSKGKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-3,4,5-trimethoxy-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.918066
• LogD (pH = 7.4): 5.026044
• Log P: 5.027663
• 摩尔折射率: 147.4349 cm^3
• 极化性: 56.217995 Å^3
• 极化表面积: 70.12 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: 4.09
• LOG S: -5.99
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 9