N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(3-methylphenoxy)azetidine-1-carboxamide

• ChemBase编号: 501231
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: n1c(NC(=O)N2CC(C2)Oc2cc(ccc2)C)snc1C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C14H16N4O2S/c1-9-4-3-5-11(6-9)20-12-7-18(8-12)14(19)16-13-15-10(2)17-21-13/h3-6,12H,7-8H2,1-2H3,(H,15,16,17,19)
• InChIKey: ONACDUGCCLPXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(3-methylphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(3-methylphenoxy)azetidine-1-carboxamide
• 别名: 3-(3-methylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.225963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.896741
• LogD (pH = 7.4): 2.8961291
• Log P: 2.8967547
• 摩尔折射率: 81.8051 cm^3
• 极化性: 30.089634 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.77
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3