N-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-phenylazetidine-1-carboxamide

• ChemBase编号: 541686
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: C(=O)(N1C(CC1)c1ccccc1)Nc1sc(nn1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(s1)NC(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C20H20N4OS/c1-14-6-5-7-15(12-14)13-18-22-23-19(26-18)21-20(25)24-11-10-17(24)16-8-3-2-4-9-16/h2-9,12,17H,10-11,13H2,1H3,(H,21,23,25)
• InChIKey: JORYQRRLRCNLJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-phenylazetidine-1-carboxamide
• IUPAC传统名: N-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-phenylazetidine-1-carboxamide
• 别名: N-[5-(3-methylbenzyl)-1,3,4-thiadiazol-2-yl]-2-phenylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.268752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9275522
• LogD (pH = 7.4): 3.927002
• Log P: 3.9275599
• 摩尔折射率: 105.5786 cm^3
• 极化性: 38.93354 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.8
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4