2-[3-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]acetamide

• ChemBase编号: 440174
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: s1c(ccc1C)CN(Cc1cc(OCC(=O)N)ccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccc(s1)C)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C18H22N2O2S/c1-3-9-20(12-17-8-7-14(2)23-17)11-15-5-4-6-16(10-15)22-13-18(19)21/h3-8,10H,1,9,11-13H2,2H3,(H2,19,21)
• InChIKey: LWVUHEBIMDMORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]acetamide
• 别名: 2-[3-({allyl[(5-methyl-2-thienyl)methyl]amino}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.513989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81128013
• LogD (pH = 7.4): 2.5853996
• Log P: 3.4424772
• 摩尔折射率: 94.6922 cm^3
• 极化性: 36.387535 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.24
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 9