N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 772288
• 分子式: C22H22N4O2S2
• 平均质量: 438.56568
• 单一同位素质量: 438.11841796
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1c(ncs1)C)Cc1ccccc1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1nnc(o1)CCC(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C22H22N4O2S2/c1-15-8-9-18(30-15)22-25-24-20(28-22)10-11-21(27)26(12-17-6-4-3-5-7-17)13-19-16(2)23-14-29-19/h3-9,14H,10-13H2,1-2H3
• InChIKey: KSVBKQCHHCUGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3621125
• LogD (pH = 7.4): 3.3623471
• Log P: 3.3623502
• 摩尔折射率: 129.7902 cm^3
• 极化性: 45.310745 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -5.43
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 8