N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 546708
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H25N3OS/c1-13(14-7-3-2-4-8-14)19-17(21)15-11-18-16(22-15)12-20-9-5-6-10-20/h7,11,13H,2-6,8-10,12H2,1H3,(H,19,21)
• InChIKey: CEYCZIAYORZECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.588414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4050822
• LogD (pH = 7.4): 2.4087353
• Log P: 2.4623876
• 摩尔折射率: 91.3731 cm^3
• 极化性: 34.72489 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5