methyl 4-(4-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 503182
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(C1CCCCC1)CC#C
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H26N2O3/c1-4-14-24(19-8-6-5-7-9-19)15-20-16(2)27-21(23-20)17-10-12-18(13-11-17)22(25)26-3/h1,10-13,19H,5-9,14-15H2,2-3H3
• InChIKey: BBWMLWZPJDCVHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[cyclohexyl(2-propyn-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9380714
• LogD (pH = 7.4): 3.6635518
• Log P: 4.193168
• 摩尔折射率: 115.6589 cm^3
• 极化性: 40.882008 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -4.55
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7