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

• ChemBase编号: 500465
• 分子式: C26H30N2O2
• 平均质量: 402.5286
• 单一同位素质量: 402.23072821
• SMILES: C(=O)(C1CCC1)NCCOc1ccc(CN(Cc2c3c(ccc2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)C1CCC1
• InChI: InChI=1S/C26H30N2O2/c1-28(19-23-10-4-7-21-6-2-3-11-25(21)23)18-20-12-14-24(15-13-20)30-17-16-27-26(29)22-8-5-9-22/h2-4,6-7,10-15,22H,5,8-9,16-19H2,1H3,(H,27,29)
• InChIKey: CVLUGLIMTJUYHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4002075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.488842
• LogD (pH = 7.4): 3.0549793
• Log P: 4.717149
• 摩尔折射率: 121.5205 cm^3
• 极化性: 48.59652 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: 4.45
• LOG S: -4.58
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9