N-[1-(cyclohex-1-en-1-yl)ethyl]-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 645801
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: c1(c(nns1)C(C)C)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1snnc1C(C)C
• InChI: InChI=1S/C14H21N3OS/c1-9(2)12-13(19-17-16-12)14(18)15-10(3)11-7-5-4-6-8-11/h7,9-10H,4-6,8H2,1-3H3,(H,15,18)
• InChIKey: MHCUEJFVCBDOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-4-isopropyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-4-isopropyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.542607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3468604
• LogD (pH = 7.4): 3.3465872
• Log P: 3.346864
• 摩尔折射率: 78.8449 cm^3
• 极化性: 29.331339 Å^3
• 极化表面积: 54.88 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: 3.59
• LOG S: -4.3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4