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

• ChemBase编号: 784200
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(noc1CCC(=O)NCc1c2c(sc1)CCCC2)c1ccncc1
• Canonical SMILES: O=C(NCc1csc2c1CCCC2)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H20N4O2S/c24-17(21-11-14-12-26-16-4-2-1-3-15(14)16)5-6-18-22-19(23-25-18)13-7-9-20-10-8-13/h7-10,12H,1-6,11H2,(H,21,24)
• InChIKey: FVSOAMSJAQFEAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3681624
• LogD (pH = 7.4): 3.3687117
• Log P: 3.3687186
• 摩尔折射率: 111.1199 cm^3
• 极化性: 38.131107 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.64
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6