N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 468768
• 分子式: C30H30N2O6
• 平均质量: 514.569
• 单一同位素质量: 514.21038669
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2cc(c(OC3CCOC3)cc2)OC)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N(Cc1ccc(c(c1)OC)OC1COCC1)Cc1cccnc1
• InChI: InChI=1S/C30H30N2O6/c1-34-24-8-6-23(7-9-24)26-11-12-28(38-26)30(33)32(19-22-4-3-14-31-17-22)18-21-5-10-27(29(16-21)35-2)37-25-13-15-36-20-25/h3-12,14,16-17,25H,13,15,18-20H2,1-2H3
• InChIKey: XSVACQZJRJGLCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4859474
• LogD (pH = 7.4): 3.5571885
• Log P: 3.5581977
• 摩尔折射率: 142.4024 cm^3
• 极化性: 55.989517 Å^3
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.83
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 8