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

• ChemBase编号: 846799
• 分子式: C22H20N4O4
• 平均质量: 404.4186
• 单一同位素质量: 404.14845514
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N4O4/c27-20(24-11-14-5-6-18-19(9-14)29-13-28-18)7-8-21-25-26-22(30-21)10-15-12-23-17-4-2-1-3-16(15)17/h1-6,9,12,23H,7-8,10-11,13H2,(H,24,27)
• InChIKey: KXXRBYVUWLKESD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.594532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7232195
• LogD (pH = 7.4): 1.7232195
• Log P: 1.7232196
• 摩尔折射率: 109.6651 cm^3
• 极化性: 42.62493 Å^3
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.51
• LOG S: -4.63
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 7