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

• ChemBase编号: 526127
• 分子式: C28H28ClN3O2
• 平均质量: 473.99382
• 单一同位素质量: 473.18700483
• SMILES: C(=O)(NCC(Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(Cc1ccc2c(c1)cccn2)C)CNC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C28H28ClN3O2/c1-20(17-31-28(33)24-5-3-7-25(29)16-24)34-26-11-8-21(9-12-26)18-32(2)19-22-10-13-27-23(15-22)6-4-14-30-27/h3-16,20H,17-19H2,1-2H3,(H,31,33)
• InChIKey: BYCVLVZDFXFJRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.538709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.544565
• LogD (pH = 7.4): 4.2797794
• Log P: 5.535756
• 摩尔折射率: 136.8855 cm^3
• 极化性: 54.09644 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.18
• LOG S: -6.31
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9