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

• ChemBase编号: 612670
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)CC
• InChI: InChI=1S/C19H24N4O3/c1-3-14(12-25-2)21-17(24)8-9-18-22-23-19(26-18)10-13-11-20-16-7-5-4-6-15(13)16/h4-7,11,14,20H,3,8-10,12H2,1-2H3,(H,21,24)
• InChIKey: NXWWWAQVVYLFLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.937958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2676349
• LogD (pH = 7.4): 1.2676349
• Log P: 1.2676349
• 摩尔折射率: 99.2719 cm^3
• 极化性: 38.623367 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -4.18
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7