N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 861305
• 分子式: C19H22N4O2S2
• 平均质量: 402.53358
• 单一同位素质量: 402.11841796
• SMILES: c1(nsnc1)C(=O)NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)c1nsnc1)C
• InChI: InChI=1S/C19H22N4O2S2/c1-14(9-20-19(24)18-10-21-27-22-18)25-17-5-3-4-15(8-17)11-23(2)12-16-6-7-26-13-16/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,20,24)
• InChIKey: UQCKNSPDXBTFLP-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]-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,2,5-thiadiazole-3-carboxamide
• 别名: N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.518902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74795294
• LogD (pH = 7.4): 2.520665
• Log P: 3.3228006
• 摩尔折射率: 109.6694 cm^3
• 极化性: 41.236427 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.71
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9