N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]furan-3-carboxamide

• ChemBase编号: 825549
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: c1(C(=O)NCC(Oc2ccc(CN(Cc3cc4c(nccc4)cc3)C)cc2)C)cocc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC(CNC(=O)c1cocc1)C
• InChI: InChI=1S/C26H27N3O3/c1-19(15-28-26(30)23-11-13-31-18-23)32-24-8-5-20(6-9-24)16-29(2)17-21-7-10-25-22(14-21)4-3-12-27-25/h3-14,18-19H,15-17H2,1-2H3,(H,28,30)
• InChIKey: UPXWCWYWLFUGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]furan-3-carboxamide
• IUPAC传统名: N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]furan-3-carboxamide
• 别名: N-[2-(4-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)propyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.007796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0807661
• LogD (pH = 7.4): 2.8159802
• Log P: 4.0719566
• 摩尔折射率: 124.5941 cm^3
• 极化性: 49.09317 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.56
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 9