methyl({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)[2-(methylamino)ethyl]amine

• ChemBase编号: 729858
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(CCNC)C
• Canonical SMILES: CNCCN(Cc1nc(oc1C)c1ccc(cc1)SC)C
• InChI: InChI=1S/C16H23N3OS/c1-12-15(11-19(3)10-9-17-2)18-16(20-12)13-5-7-14(21-4)8-6-13/h5-8,17H,9-11H2,1-4H3
• InChIKey: JMEFTHVDTFYYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)[2-(methylamino)ethyl]amine
• IUPAC传统名: methyl({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)[2-(methylamino)ethyl]amine
• 别名: N,N'-dimethyl-N-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8801329
• LogD (pH = 7.4): -0.033796743
• Log P: 2.426151
• 摩尔折射率: 100.5225 cm^3
• 极化性: 35.507214 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.99
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 7