(cyclohex-3-en-1-ylmethyl)(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 424170
• 分子式: C14H22N2S
• 平均质量: 250.40288
• 单一同位素质量: 250.15036971
• SMILES: n1c(c(sc1)CCN(CC1CC=CCC1)C)C
• Canonical SMILES: CN(CC1CCC=CC1)CCc1scnc1C
• InChI: InChI=1S/C14H22N2S/c1-12-14(17-11-15-12)8-9-16(2)10-13-6-4-3-5-7-13/h3-4,11,13H,5-10H2,1-2H3
• InChIKey: PPAFZPNMKOXHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: (3-cyclohexen-1-ylmethyl)methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5456428
• LogD (pH = 7.4): 0.59374326
• Log P: 2.8782678
• 摩尔折射率: 75.9117 cm^3
• 极化性: 28.751377 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: 3.02
• LOG S: -2.6
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5