N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 839618
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: n1nc(sc1CCNC(=O)CC(c1c(C)cccc1)c1ccccc1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C21H23N3OS/c1-15-8-6-7-11-18(15)19(17-9-4-3-5-10-17)14-20(25)22-13-12-21-24-23-16(2)26-21/h3-11,19H,12-14H2,1-2H3,(H,22,25)
• InChIKey: GYDKUEICZISRAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: 3-(2-methylphenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.373675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3393009
• LogD (pH = 7.4): 3.3393037
• Log P: 3.3393037
• 摩尔折射率: 106.7812 cm^3
• 极化性: 40.365105 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.6
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7