3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 838384
• 分子式: C20H21N3O5S
• 平均质量: 415.46284
• 单一同位素质量: 415.12019179
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)CCc1nnc(o1)Cc1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C20H21N3O5S/c24-8-7-23(12-15-2-1-9-29-15)20(25)6-5-18-21-22-19(28-18)11-14-3-4-16-17(10-14)27-13-26-16/h1-4,9-10,24H,5-8,11-13H2
• InChIKey: LGRFZEUIVVTLKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxyethyl)-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.573526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.070913
• LogD (pH = 7.4): 1.0709131
• Log P: 1.0709131
• 摩尔折射率: 106.6575 cm^3
• 极化性: 40.49133 Å^3
• 极化表面积: 97.92 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: 7
• 质子供体: 1
• Log P: 0.39
• LOG S: -3.19
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 9