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

• ChemBase编号: 325288
• 分子式: C28H30N4O5S
• 平均质量: 534.6266
• 单一同位素质量: 534.19369108
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N(C(c1sccc1)C)C)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N(C(c1cccs1)C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30N4O5S/c1-18-23(30-37-29-18)15-31(3)14-22-12-20(21-8-10-25-26(13-21)36-17-35-25)7-9-24(22)34-16-28(33)32(4)19(2)27-6-5-11-38-27/h5-13,19H,14-17H2,1-4H3
• InChIKey: NXVXMFKVCCKZAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.537855
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0471451
• LogD (pH = 7.4): 3.7057374
• Log P: 3.725913
• 摩尔折射率: 144.641 cm^3
• 极化性: 56.59169 Å^3
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.39
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 10