N-(cyclohex-3-en-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine

• ChemBase编号: 509259
• 分子式: C14H20N2S
• 平均质量: 248.387
• 单一同位素质量: 248.13471965
• SMILES: N(C1CC1)(Cc1nccs1)CC1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)CN(C1CC1)Cc1nccs1
• InChI: InChI=1S/C14H20N2S/c1-2-4-12(5-3-1)10-16(13-6-7-13)11-14-15-8-9-17-14/h1-2,8-9,12-13H,3-7,10-11H2
• InChIKey: JSGDCXXYXBHPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-3-en-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• IUPAC传统名: N-(cyclohex-3-en-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• 别名: (cyclohex-3-en-1-ylmethyl)cyclopropyl(1,3-thiazol-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.39877555
• LogD (pH = 7.4): 2.1627526
• Log P: 2.864528
• 摩尔折射率: 73.2089 cm^3
• 极化性: 28.186316 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.13
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5