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

• ChemBase编号: 669221
• 分子式: C13H18N2OS
• 平均质量: 250.35982
• 单一同位素质量: 250.11398421
• SMILES: n1c(occ1CN(Cc1cscc1)C)C(C)C
• Canonical SMILES: CN(Cc1coc(n1)C(C)C)Cc1cscc1
• InChI: InChI=1S/C13H18N2OS/c1-10(2)13-14-12(8-16-13)7-15(3)6-11-4-5-17-9-11/h4-5,8-10H,6-7H2,1-3H3
• InChIKey: GHDYBDAKDLFMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(2-isopropyl-1,3-oxazol-4-yl)-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7196994
• LogD (pH = 7.4): 2.7515657
• Log P: 2.8095078
• 摩尔折射率: 70.1484 cm^3
• 极化性: 27.043394 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.03
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5