methyl({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl})[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 463120
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: c1(nccs1)C(N(Cc1cc(c(OC(C)C)cc1)CC=C)C)C
• Canonical SMILES: C=CCc1cc(ccc1OC(C)C)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C19H26N2OS/c1-6-7-17-12-16(8-9-18(17)22-14(2)3)13-21(5)15(4)19-20-10-11-23-19/h6,8-12,14-15H,1,7,13H2,2-5H3
• InChIKey: IWVBZRAGGJNLCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl})[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[4-isopropoxy-3-(prop-2-en-1-yl)phenyl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: (3-allyl-4-isopropoxybenzyl)methyl[1-(1,3-thiazol-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1969316
• LogD (pH = 7.4): 4.5234075
• Log P: 4.6541214
• 摩尔折射率: 98.1605 cm^3
• 极化性: 38.07539 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.21
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8