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

• ChemBase编号: 470460
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C(=O)(C1OCCC1)NCCOc1ccc(CN(Cc2c3c(ccc2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)C1CCCO1
• InChI: InChI=1S/C26H30N2O3/c1-28(19-22-8-4-7-21-6-2-3-9-24(21)22)18-20-11-13-23(14-12-20)30-17-15-27-26(29)25-10-5-16-31-25/h2-4,6-9,11-14,25H,5,10,15-19H2,1H3,(H,27,29)
• InChIKey: BEXMNQHIFAJUKP-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]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]oxolane-2-carboxamide
• 别名: N-[2-(4-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)ethyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.827518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70810944
• LogD (pH = 7.4): 2.2742467
• Log P: 3.9364161
• 摩尔折射率: 123.26 cm^3
• 极化性: 49.25075 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: 4.16
• LOG S: -3.72
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9