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

• ChemBase编号: 499311
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: n1c(NC(=O)N2CC(C2)Oc2cc(OC)ccc2)snc1C
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C14H16N4O3S/c1-9-15-13(22-17-9)16-14(19)18-7-12(8-18)21-11-5-3-4-10(6-11)20-2/h3-6,12H,7-8H2,1-2H3,(H,15,16,17,19)
• InChIKey: ZDCZENAGLZEEPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(3-methoxyphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)azetidine-1-carboxamide
• 别名: 3-(3-methoxyphenoxy)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2008498
• LogD (pH = 7.4): 2.2002382
• Log P: 2.2008636
• 摩尔折射率: 83.2271 cm^3
• 极化性: 30.884647 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.54
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4