3,4,5-trimethoxy-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]benzamide

• ChemBase编号: 356503
• 分子式: C25H31N3O5S
• 平均质量: 485.59574
• 单一同位素质量: 485.19844211
• SMILES: c1(c(cc(C(=O)NCC(Oc2cc(CN(Cc3ncsc3)C)ccc2)C)cc1OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCC(Oc1cccc(c1)CN(Cc1cscn1)C)C
• InChI: InChI=1S/C25H31N3O5S/c1-17(12-26-25(29)19-10-22(30-3)24(32-5)23(11-19)31-4)33-21-8-6-7-18(9-21)13-28(2)14-20-15-34-16-27-20/h6-11,15-17H,12-14H2,1-5H3,(H,26,29)
• InChIKey: HVBYZHGHVBXONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-trimethoxy-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]benzamide
• IUPAC传统名: 3,4,5-trimethoxy-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]benzamide
• 别名: 3,4,5-trimethoxy-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.3330145
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.996761
• LogD (pH = 7.4): 2.989261
• Log P: 3.0413074
• 摩尔折射率: 132.2352 cm^3
• 极化性: 50.95029 Å^3
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.78
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 9