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

• ChemBase编号: 754087
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)CC1CCC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN(CC1CCCO1)CC1CCC1)c1ccsc1
• InChI: InChI=1S/C19H26N2O2S/c1-14-18(20-19(23-14)16-7-9-24-13-16)12-21(10-15-4-2-5-15)11-17-6-3-8-22-17/h7,9,13,15,17H,2-6,8,10-12H2,1H3
• InChIKey: SXVKJCAAIVUXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclobutylmethyl)({[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclobutylmethyl)({[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (cyclobutylmethyl){[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9575792
• LogD (pH = 7.4): 2.731686
• Log P: 3.5865142
• 摩尔折射率: 106.9427 cm^3
• 极化性: 38.030293 Å^3
• 极化表面积: 38.5 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: 0
• Log P: 4.1
• LOG S: -3.36
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7