3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

• ChemBase编号: 530523
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: n1c2c(sc1CNC(=O)CCc1nnc(o1)CCCCc1ccccc1)CCCC2
• Canonical SMILES: O=C(NCc1nc2c(s1)CCCC2)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C23H28N4O2S/c28-20(24-16-23-25-18-11-5-6-12-19(18)30-23)14-15-22-27-26-21(29-22)13-7-4-10-17-8-2-1-3-9-17/h1-3,8-9H,4-7,10-16H2,(H,24,28)
• InChIKey: FFOQWRIPNQZLBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• 别名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.098607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5250876
• LogD (pH = 7.4): 3.525493
• Log P: 3.5254989
• 摩尔折射率: 118.1466 cm^3
• 极化性: 44.67749 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -6.75
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 10