2,2-dimethyl-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]oxane-4-carboxamide

• ChemBase编号: 555707
• 分子式: C29H36N2O3
• 平均质量: 460.60774
• 单一同位素质量: 460.27259302
• SMILES: C(=O)(C1CC(OCC1)(C)C)NCCOc1ccc(CN(Cc2c3c(ccc2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C29H36N2O3/c1-29(2)19-24(15-17-34-29)28(32)30-16-18-33-26-13-11-22(12-14-26)20-31(3)21-25-9-6-8-23-7-4-5-10-27(23)25/h4-14,24H,15-21H2,1-3H3,(H,30,32)
• InChIKey: MWWUEKFAMVCJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]oxane-4-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]oxane-4-carboxamide
• 别名: 2,2-dimethyl-N-[2-(4-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)ethyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.464304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3826344
• LogD (pH = 7.4): 2.948772
• Log P: 4.6109414
• 摩尔折射率: 137.328 cm^3
• 极化性: 54.78896 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.15
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9