N-[2-(2-methoxy-5-{[methyl(propan-2-yl)amino]methyl}phenoxy)propyl]naphthalene-1-carboxamide

• ChemBase编号: 357052
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC(Oc1c(ccc(c1)CN(C(C)C)C)OC)C
• Canonical SMILES: COc1ccc(cc1OC(CNC(=O)c1cccc2c1cccc2)C)CN(C(C)C)C
• InChI: InChI=1S/C26H32N2O3/c1-18(2)28(4)17-20-13-14-24(30-5)25(15-20)31-19(3)16-27-26(29)23-12-8-10-21-9-6-7-11-22(21)23/h6-15,18-19H,16-17H2,1-5H3,(H,27,29)
• InChIKey: FWKBLAYOBBSDMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxy-5-{[methyl(propan-2-yl)amino]methyl}phenoxy)propyl]naphthalene-1-carboxamide
• IUPAC传统名: N-[2-(5-{[isopropyl(methyl)amino]methyl}-2-methoxyphenoxy)propyl]naphthalene-1-carboxamide
• 别名: N-[2-(5-{[isopropyl(methyl)amino]methyl}-2-methoxyphenoxy)propyl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.371404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3875706
• LogD (pH = 7.4): 2.9076188
• Log P: 4.6547723
• 摩尔折射率: 125.6276 cm^3
• 极化性: 49.756214 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: 4.75
• LOG S: -4.83
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7