2-methyl-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]propanamide

• ChemBase编号: 587283
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: c1(c2c(ccc1)cccc2)CN(Cc1ccc(cc1)OCCNC(=O)C(C)C)C
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)C(C)C
• InChI: InChI=1S/C25H30N2O2/c1-19(2)25(28)26-15-16-29-23-13-11-20(12-14-23)17-27(3)18-22-9-6-8-21-7-4-5-10-24(21)22/h4-14,19H,15-18H2,1-3H3,(H,26,28)
• InChIKey: GWYMAZSBVFOZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]propanamide
• IUPAC传统名: 2-methyl-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]propanamide
• 别名: 2-methyl-N-[2-(4-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.462495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5079993
• LogD (pH = 7.4): 3.0741365
• Log P: 4.736306
• 摩尔折射率: 118.7217 cm^3
• 极化性: 47.491634 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.24
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8