N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide

• ChemBase编号: 335346
• 分子式: C33H29FN2O4
• 平均质量: 536.5927632
• 单一同位素质量: 536.21113564
• SMILES: c1(C(=O)N(Cc2cc(OCCc3ccc(F)cc3)ccc2)Cc2ccncc2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N(Cc1cccc(c1)OCCc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C33H29FN2O4/c1-38-29-11-7-27(8-12-29)31-13-14-32(40-31)33(37)36(22-25-15-18-35-19-16-25)23-26-3-2-4-30(21-26)39-20-17-24-5-9-28(34)10-6-24/h2-16,18-19,21H,17,20,22-23H2,1H3
• InChIKey: BVMFIBPWXPTHOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.860882
• LogD (pH = 7.4): 5.968859
• Log P: 5.970479
• 摩尔折射率: 151.9131 cm^3
• 极化性: 58.991714 Å^3
• 极化表面积: 64.8 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: 5.85
• LOG S: -7.66
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 10