3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 703198
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: c1(nnc(o1)CCC(=O)N(CC1OCCC1)CC1CCC1)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)CCc1nnc(o1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H27N3O4S/c1-14(25)17-7-8-18(29-17)21-23-22-19(28-21)9-10-20(26)24(12-15-4-2-5-15)13-16-6-3-11-27-16/h7-8,15-16H,2-6,9-13H2,1H3
• InChIKey: OZFSYNDHXSKKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-(cyclobutylmethyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.581344
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6787624
• LogD (pH = 7.4): 1.6787627
• Log P: 1.6787627
• 摩尔折射率: 120.9093 cm^3
• 极化性: 42.59206 Å^3
• 极化表面积: 85.53 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: 0
• Log P: 1.67
• LOG S: -4.03
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 9