N-[2-(diethylamino)ethyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 569192
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)CCc1nnc(o1)Cc1cccc(c1)C)CC
• InChI: InChI=1S/C19H28N4O2/c1-4-23(5-2)12-11-20-17(24)9-10-18-21-22-19(25-18)14-16-8-6-7-15(3)13-16/h6-8,13H,4-5,9-12,14H2,1-3H3,(H,20,24)
• InChIKey: YMHSCQSRGZKLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[2-(diethylamino)ethyl]-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.43

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 15.255517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6992332
• LogD (pH = 7.4): -0.12613234
• Log P: 1.5224328
• 摩尔折射率: 100.7566 cm^3
• 极化性: 37.862206 Å^3
• 极化表面积: 71.26 Å^2