2,5-dimethoxy-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzamide

• ChemBase编号: 344632
• 分子式: C25H30N2O4S
• 平均质量: 454.5817
• 单一同位素质量: 454.19262845
• SMILES: c1(C(=O)NCC(Oc2cc(CN(Cc3cscc3)C)ccc2)C)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)NCC(Oc1cccc(c1)CN(Cc1cscc1)C)C)OC
• InChI: InChI=1S/C25H30N2O4S/c1-18(14-26-25(28)23-13-21(29-3)8-9-24(23)30-4)31-22-7-5-6-19(12-22)15-27(2)16-20-10-11-32-17-20/h5-13,17-18H,14-16H2,1-4H3,(H,26,28)
• InChIKey: RJUDAPORKUGEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethoxy-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzamide
• IUPAC传统名: 2,5-dimethoxy-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzamide
• 别名: 2,5-dimethoxy-N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.71
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6643018
• LogD (pH = 7.4): 3.4370415
• Log P: 4.2391562
• 摩尔折射率: 128.1916 cm^3
• 极化性: 49.281593 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.56
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9