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

• ChemBase编号: 361861
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: C(=O)(c1occc1)NCC(Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC(CNC(=O)c1ccco1)C
• InChI: InChI=1S/C26H27N3O3/c1-19(16-28-26(30)25-6-4-14-31-25)32-23-10-7-20(8-11-23)17-29(2)18-21-9-12-24-22(15-21)5-3-13-27-24/h3-15,19H,16-18H2,1-2H3,(H,28,30)
• InChIKey: TVPCXNSEAAALDG-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-2-carboxamide
• IUPAC传统名: N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]furan-2-carboxamide
• 别名: N-[2-(4-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)propyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0007672
• LogD (pH = 7.4): 2.7359812
• Log P: 3.991958
• 摩尔折射率: 124.4716 cm^3
• 极化性: 49.096737 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: -4.96
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 9