N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 713539
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1c[nH]c2c1cccc2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C24H24N4O4/c29-22(25-12-11-17-15-30-20-7-3-4-8-21(20)31-17)9-10-23-27-28-24(32-23)13-16-14-26-19-6-2-1-5-18(16)19/h1-8,14,17,26H,9-13,15H2,(H,25,29)
• InChIKey: HQHCJSDANXKEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.922197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8100932
• LogD (pH = 7.4): 1.8100932
• Log P: 1.8100932
• 摩尔折射率: 118.8676 cm^3
• 极化性: 46.31098 Å^3
• 极化表面积: 102.27 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: 2
• Log P: 1.31
• LOG S: -5.92
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 8