N-ethyl-2-[2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-(thiophen-2-yl)phenoxy]acetamide

• ChemBase编号: 330520
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(nonc1C)CN(Cc1cc(c2sccc2)ccc1OCC(=O)NCC)C
• Canonical SMILES: CCNC(=O)COc1ccc(cc1CN(Cc1nonc1C)C)c1cccs1
• InChI: InChI=1S/C20H24N4O3S/c1-4-21-20(25)13-26-18-8-7-15(19-6-5-9-28-19)10-16(18)11-24(3)12-17-14(2)22-27-23-17/h5-10H,4,11-13H2,1-3H3,(H,21,25)
• InChIKey: KVWFOHUTUVHZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-(thiophen-2-yl)phenoxy]acetamide
• IUPAC传统名: N-ethyl-2-[2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-(thiophen-2-yl)phenoxy]acetamide
• 别名: N-ethyl-2-[2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-(2-thienyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.780455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3196921
• LogD (pH = 7.4): 1.9410266
• Log P: 1.9590299
• 摩尔折射率: 109.6946 cm^3
• 极化性: 42.69614 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.35
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8