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

• ChemBase编号: 760789
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: c1(c2ncccc2ccc1)CN(Cc1cc(OCCNC(=O)c2ccc(cc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H29N3O2/c1-21-11-13-24(14-12-21)28(32)30-16-17-33-26-10-3-6-22(18-26)19-31(2)20-25-8-4-7-23-9-5-15-29-27(23)25/h3-15,18H,16-17,19-20H2,1-2H3,(H,30,32)
• InChIKey: NPTYJSIEJVQEIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]benzamide
• IUPAC传统名: 4-methyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]benzamide
• 别名: 4-methyl-N-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.21188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.037627
• LogD (pH = 7.4): 3.7570412
• Log P: 5.028558
• 摩尔折射率: 132.7031 cm^3
• 极化性: 52.202106 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: 4.45
• LOG S: -5.85
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9