N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]naphthalene-1-carboxamide

• ChemBase编号: 387119
• 分子式: C27H28N2O2S
• 平均质量: 444.58842
• 单一同位素质量: 444.18714915
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C27H28N2O2S/c1-20(16-28-27(30)26-12-6-9-23-8-3-4-11-25(23)26)31-24-10-5-7-21(15-24)17-29(2)18-22-13-14-32-19-22/h3-15,19-20H,16-18H2,1-2H3,(H,28,30)
• InChIKey: YUNLPSXNCPEEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]naphthalene-1-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]naphthalene-1-carboxamide
• 别名: N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]-1-naphthamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.969121
• LogD (pH = 7.4): 4.741861
• Log P: 5.5439754
• 摩尔折射率: 131.7154 cm^3
• 极化性: 51.791985 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: false
• Acid pKa: 15.371404
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 5.19
• LOG S: -5.66
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 1