N-(2,3-dihydro-1H-inden-1-yl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 464560
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c1(nnc(o1)CCC(=O)NC1c2c(CC1)cccc2)c1cscc1
• Canonical SMILES: O=C(NC1CCc2c1cccc2)CCc1nnc(o1)c1ccsc1
• InChI: InChI=1S/C18H17N3O2S/c22-16(19-15-6-5-12-3-1-2-4-14(12)15)7-8-17-20-21-18(23-17)13-9-10-24-11-13/h1-4,9-11,15H,5-8H2,(H,19,22)
• InChIKey: VJGGLSFQVGLDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.892206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.393256
• LogD (pH = 7.4): 2.393256
• Log P: 2.393256
• 摩尔折射率: 103.4373 cm^3
• 极化性: 35.514145 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -5.28
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5