N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 584296
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c(nns1)C(C)C)C(=O)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1snnc1C(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H21N3O2S/c1-5-9-20(11-13-7-6-8-14(10-13)22-4)17(21)16-15(12(2)3)18-19-23-16/h5-8,10,12H,1,9,11H2,2-4H3
• InChIKey: ZJZUCRDSDCNVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-isopropyl-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1,2,3-thiadiazole-5-carboxamide
• 别名: N-allyl-4-isopropyl-N-(3-methoxybenzyl)-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.665359
• LogD (pH = 7.4): 3.6653593
• Log P: 3.6653593
• 摩尔折射率: 93.0433 cm^3
• 极化性: 34.797333 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.07
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7