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

• ChemBase编号: 577191
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1ccncc1)CC1OCCC1)c1cscc1
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C20H22N4O3S/c25-19(4-3-18-22-23-20(27-18)16-7-11-28-14-16)24(13-17-2-1-10-26-17)12-15-5-8-21-9-6-15/h5-9,11,14,17H,1-4,10,12-13H2
• InChIKey: ZFJSVOTXYIQARH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.164021
• LogD (pH = 7.4): 1.2720048
• Log P: 1.2736244
• 摩尔折射率: 116.851 cm^3
• 极化性: 40.862118 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 0.59
• LOG S: -3.59
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8