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

• ChemBase编号: 315863
• 分子式: C33H37N3O7
• 平均质量: 587.66278
• 单一同位素质量: 587.26315054
• SMILES: c1(C(=O)N(Cc2cc(c(c(c2)OC)OCCN2CCOCC2)OC)Cc2ccncc2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N(Cc1cc(OC)c(c(c1)OC)OCCN1CCOCC1)Cc1ccncc1
• InChI: InChI=1S/C33H37N3O7/c1-38-27-6-4-26(5-7-27)28-8-9-29(43-28)33(37)36(22-24-10-12-34-13-11-24)23-25-20-30(39-2)32(31(21-25)40-3)42-19-16-35-14-17-41-18-15-35/h4-13,20-21H,14-19,22-23H2,1-3H3
• InChIKey: YZQUPVLGGLTCHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.5869274
• LogD (pH = 7.4): 3.281668
• Log P: 3.2994442
• 摩尔折射率: 162.3491 cm^3
• 极化性: 63.72141 Å^3
• 极化表面积: 95.73 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.42
• 极化表面积: 95.73 Å^2
• 可自由旋转的化学键: 10