methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 706555
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)C)c1c(ccs1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1sccc1C)CC1CCCO1
• InChI: InChI=1S/C16H22N2O2S/c1-11-6-8-21-15(11)16-17-14(12(2)20-16)10-18(3)9-13-5-4-7-19-13/h6,8,13H,4-5,7,9-10H2,1-3H3
• InChIKey: RCQHXOZRNCPQAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: N-methyl-1-[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0765156
• LogD (pH = 7.4): 2.6192107
• Log P: 2.871496
• 摩尔折射率: 95.225 cm^3
• 极化性: 33.158054 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.73
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5