N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]furan-3-carboxamide

• ChemBase编号: 639545
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: c1(C(=O)NCCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)cocc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCNC(=O)c1ccoc1
• InChI: InChI=1S/C25H25N3O3/c1-28(17-21-7-3-6-20-8-4-11-26-24(20)21)16-19-5-2-9-23(15-19)31-14-12-27-25(29)22-10-13-30-18-22/h2-11,13,15,18H,12,14,16-17H2,1H3,(H,27,29)
• InChIKey: ZXEZCGDQYPTUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]furan-3-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]furan-3-carboxamide
• 别名: N-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.01165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66445124
• LogD (pH = 7.4): 2.3838654
• Log P: 3.655382
• 摩尔折射率: 120.1753 cm^3
• 极化性: 47.24965 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: 3.13
• LOG S: -4.31
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 9